4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride

C37H45Cl2N5O6 — CID 18791210

IUPAC4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)Nc2ccncc2)ccc1NC(=O)c1ccccc1OCCCN.Cl.Cl
InChIInChI=1S/C37H43N5O6.2ClH/c1-26-13-16-31(34(24-26)48-22-8-4-5-12-35(43)40-28-17-20-39-21-18-28)42(2)37(45)27-14-15-30(33(25-27)46-3)41-36(44)29-10-6-7-11-32(29)47-23-9-19-38;;/h6-7,10-11,13-18,20-21,24-25H,4-5,8-9,12,19,22-23,38H2,1-3H3,(H,41,44)(H,39,40,43);2*1H
InChIKeyYSVWKTHFNLHYLC-UHFFFAOYSA-N
MW726.70 g/mol
LogP7.08
Rot. Bonds17

About 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride (PubChem CID 18791210) has the molecular formula C37H45Cl2N5O6 and a molecular weight of 726.70 g/mol. Its IUPAC name is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
PubChem CID18791210
Molecular FormulaC37H45Cl2N5O6
Molecular Weight726.70 g/mol
Exact Mass725.27
IUPAC Name4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)Nc2ccncc2)ccc1NC(=O)c1ccccc1OCCCN.Cl.Cl
InChIInChI=1S/C37H43N5O6.2ClH/c1-26-13-16-31(34(24-26)48-22-8-4-5-12-35(43)40-28-17-20-39-21-18-28)42(2)37(45)27-14-15-30(33(25-27)46-3)41-36(44)29-10-6-7-11-32(29)47-23-9-19-38;;/h6-7,10-11,13-18,20-21,24-25H,4-5,8-9,12,19,22-23,38H2,1-3H3,(H,41,44)(H,39,40,43);2*1H
InChIKeyYSVWKTHFNLHYLC-UHFFFAOYSA-N
XLogP7.08
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.70
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 18791608
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
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
ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
CID 18354797
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
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791391
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride?
The IUPAC name of 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) is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride?
The canonical SMILES for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)Nc2ccncc2)ccc1NC(=O)c1ccccc1OCCCN.Cl.Cl.
What is the InChIKey of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride?
The InChIKey is YSVWKTHFNLHYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O6.2ClH/c1-26-13-16-31(34(24-26)48-22-8-4-5-12-35(43)40-28-17-20-39-21-18-28)42(2)37(45)27-14-15-30(33(25-27)46-3)41-36(44)29-10-6-7-11-32(29)47-23-9-19-38;;/h6-7,10-11,13-18,20-21,24-25H,4-5,8-9,12,19,22-23,38H2,1-3H3,(H,41,44)(H,39,40,43);2*1H.
What are the key properties of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride?
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride has a molecular weight of 726.70 g/mol, XLogP of 7.08, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 18791210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).