2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

C28H42N4O4 — CID 142630810

IUPAC2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N(C)CCCN(C)C)c1N
InChIInChI=1S/C28H42N4O4/c1-21-15-16-23(32(5)28(34)22-12-10-13-24(35-6)27(22)29)25(20-21)36-19-9-7-8-14-26(33)31(4)18-11-17-30(2)3/h10,12-13,15-16,20H,7-9,11,14,17-19,29H2,1-6H3
InChIKeyYDBUZEYIGWANKU-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.21
Rot. Bonds14

About 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide

2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide (PubChem CID 142630810) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
PubChem CID142630810
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N(C)CCCN(C)C)c1N
InChIInChI=1S/C28H42N4O4/c1-21-15-16-23(32(5)28(34)22-12-10-13-24(35-6)27(22)29)25(20-21)36-19-9-7-8-14-26(33)31(4)18-11-17-30(2)3/h10,12-13,15-16,20H,7-9,11,14,17-19,29H2,1-6H3
InChIKeyYDBUZEYIGWANKU-UHFFFAOYSA-N
XLogP4.21
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide
CID 172838692
ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
2-amino-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-3-methoxy-N-methylbenzamide;dihydrochloride
CID 142630820
2-methoxy-N-methyl-N-(4-methyl-2-phenylmethoxyphenyl)benzamide
CID 140987457
tert-butyl N-[3-[2-[3-amino-4-[[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
CID 70059175
tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
CID 70058584
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
6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 18791608
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
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
The IUPAC name of 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide (CID 142630810) is 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is COc1cccc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N(C)CCCN(C)C)c1N.
What is the InChIKey of 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
The InChIKey is YDBUZEYIGWANKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-21-15-16-23(32(5)28(34)22-12-10-13-24(35-6)27(22)29)25(20-21)36-19-9-7-8-14-26(33)31(4)18-11-17-30(2)3/h10,12-13,15-16,20H,7-9,11,14,17-19,29H2,1-6H3.
What are the key properties of 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide?
2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide has a molecular weight of 498.67 g/mol, XLogP of 4.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[6-[3-(dimethylamino)propyl-methylamino]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 142630810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).