1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide

C23H32Cl2N4O5 — CID 11016731

IUPAC1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide
SMILESC=CCOc1cc(C(=O)NCCCCNC(=O)CCl)cc(C(=O)NCCCCNC(=O)CCl)c1
InChIInChI=1S/C23H32Cl2N4O5/c1-2-11-34-19-13-17(22(32)28-9-5-3-7-26-20(30)15-24)12-18(14-19)23(33)29-10-6-4-8-27-21(31)16-25/h2,12-14H,1,3-11,15-16H2,(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyGNGVALPHZCYFRE-UHFFFAOYSA-N
MW515.44 g/mol
LogP1.98
Rot. Bonds17

About 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide

1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide (PubChem CID 11016731) has the molecular formula C23H32Cl2N4O5 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide
PubChem CID11016731
Molecular FormulaC23H32Cl2N4O5
Molecular Weight515.44 g/mol
Exact Mass514.17
IUPAC Name1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide
SMILESC=CCOc1cc(C(=O)NCCCCNC(=O)CCl)cc(C(=O)NCCCCNC(=O)CCl)c1
InChIInChI=1S/C23H32Cl2N4O5/c1-2-11-34-19-13-17(22(32)28-9-5-3-7-26-20(30)15-24)12-18(14-19)23(33)29-10-6-4-8-27-21(31)16-25/h2,12-14H,1,3-11,15-16H2,(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyGNGVALPHZCYFRE-UHFFFAOYSA-N
XLogP1.98
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N1,N3-bis(3-methoxybenzyl)isophthalamide
CID 10111838
5-{[(5-aminopentyl)carbamoyl]methoxy}-3-N-[(1R)-1-phenylethyl]-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,3-dicarboxamide
CID 11598634
N-[2-(3,5-dimethylphenoxy)ethyl]-3-methoxybenzamide
CID 1562455
N-benzyl-3-[3-(prop-2-ynylamino)propoxy]benzamide
CID 73334583
N-Ethyl-3-isopropoxybenzamide
CID 6459454
Benzamide, 3-butoxy-N-(2-(pyrrolidinyl)ethyl)-
CID 52086
N-(3-butoxypropyl)-3-methoxybenzamide
CID 2164027
3-ethoxy-N-(2-phenylethyl)benzamide
CID 4957388
N-benzyl-3-ethoxybenzamide
CID 4957414
N-propan-2-yl-3-[3-(prop-2-ynylamino)propoxy]benzamide
CID 73334478
Benzamide, 3-methoxy-N-dodecyl-
CID 4282756
3-phenylmethoxy-N-prop-2-enylbenzamide
CID 2268547

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide (CID 11016731) is 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide is C=CCOc1cc(C(=O)NCCCCNC(=O)CCl)cc(C(=O)NCCCCNC(=O)CCl)c1.
What is the InChIKey of 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide?
The InChIKey is GNGVALPHZCYFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N4O5/c1-2-11-34-19-13-17(22(32)28-9-5-3-7-26-20(30)15-24)12-18(14-19)23(33)29-10-6-4-8-27-21(31)16-25/h2,12-14H,1,3-11,15-16H2,(H,26,30)(H,27,31)(H,28,32)(H,29,33).
What are the key properties of 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide has a molecular weight of 515.44 g/mol, XLogP of 1.98, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-[(2-chloroacetyl)amino]butyl]-5-prop-2-enoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 11016731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).