4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

C33H43N5O6 — CID 70058200

IUPAC4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)N(C)C)ccc1NC(=O)c1ccccc1OCCCN
InChIInChI=1S/C33H43N5O6/c1-23-13-16-27(30(21-23)44-19-9-8-18-35-33(41)37(2)3)38(4)32(40)24-14-15-26(29(22-24)42-5)36-31(39)25-11-6-7-12-28(25)43-20-10-17-34/h6-7,11-16,21-22H,8-10,17-20,34H2,1-5H3,(H,35,41)(H,36,39)
InChIKeyDKHISJNVBZMIMB-UHFFFAOYSA-N
MW605.74 g/mol
LogP4.69
Rot. Bonds15

About 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide (PubChem CID 70058200) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
PubChem CID70058200
Molecular FormulaC33H43N5O6
Molecular Weight605.74 g/mol
Exact Mass605.32
IUPAC Name4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)N(C)C)ccc1NC(=O)c1ccccc1OCCCN
InChIInChI=1S/C33H43N5O6/c1-23-13-16-27(30(21-23)44-19-9-8-18-35-33(41)37(2)3)38(4)32(40)24-14-15-26(29(22-24)42-5)36-31(39)25-11-6-7-12-28(25)43-20-10-17-34/h6-7,11-16,21-22H,8-10,17-20,34H2,1-5H3,(H,35,41)(H,36,39)
InChIKeyDKHISJNVBZMIMB-UHFFFAOYSA-N
XLogP4.69
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
CID 18791210
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
CID 18791632
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791479
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791391
6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 18791608
3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride
CID 18791315
N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
CID 18354797
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791287
2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide
CID 18791601
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide (CID 70058200) is 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCNC(=O)N(C)C)ccc1NC(=O)c1ccccc1OCCCN.
What is the InChIKey of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
The InChIKey is DKHISJNVBZMIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-23-13-16-27(30(21-23)44-19-9-8-18-35-33(41)37(2)3)38(4)32(40)24-14-15-26(29(22-24)42-5)36-31(39)25-11-6-7-12-28(25)43-20-10-17-34/h6-7,11-16,21-22H,8-10,17-20,34H2,1-5H3,(H,35,41)(H,36,39).
What are the key properties of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide has a molecular weight of 605.74 g/mol, XLogP of 4.69, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 70058200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).