N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide

C29H36Cl2N6O3 — CID 139702630

IUPACN-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)n(C)c2)cc1
InChIInChI=1S/C29H36Cl2N6O3/c1-35(2)16-4-5-27(38)32-22-8-6-21(7-9-22)28(39)34-24-19-26(36(3)20-24)29(40)33-23-10-12-25(13-11-23)37(17-14-30)18-15-31/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)
InChIKeyCDLZBYSMLFTLOL-UHFFFAOYSA-N
MW587.55 g/mol
LogP5.09
Rot. Bonds14

About N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide

N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 139702630) has the molecular formula C29H36Cl2N6O3 and a molecular weight of 587.55 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID139702630
Molecular FormulaC29H36Cl2N6O3
Molecular Weight587.55 g/mol
Exact Mass586.22
IUPAC NameN-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)n(C)c2)cc1
InChIInChI=1S/C29H36Cl2N6O3/c1-35(2)16-4-5-27(38)32-22-8-6-21(7-9-22)28(39)34-24-19-26(36(3)20-24)29(40)33-23-10-12-25(13-11-23)37(17-14-30)18-15-31/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)
InChIKeyCDLZBYSMLFTLOL-UHFFFAOYSA-N
XLogP5.09
TPSA98.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.55
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702627
N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide
CID 139702605
4-[[4-[[4-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 139702637
N-[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 54458673
methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 69156537
N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide
CID 139702590
N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702620
4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 139702636
4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide
CID 67752719
N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 70112079
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 70112311
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride
CID 45261028

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 139702630) is N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)n(C)c2)cc1.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is CDLZBYSMLFTLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O3/c1-35(2)16-4-5-27(38)32-22-8-6-21(7-9-22)28(39)34-24-19-26(36(3)20-24)29(40)33-23-10-12-25(13-11-23)37(17-14-30)18-15-31/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39).
What are the key properties of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?
N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 587.55 g/mol, XLogP of 5.09, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139702630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).