1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride

C21H28ClN3O3 — CID 119419491

IUPAC1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)Nc2ccc(OC)c(N)c2)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-4-11-24(12-5-2)21(26)16-8-6-7-15(13-16)20(25)23-17-9-10-19(27-3)18(22)14-17;/h6-10,13-14H,4-5,11-12,22H2,1-3H3,(H,23,25);1H
InChIKeyKKDXSBPMZSPGMW-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.21
Rot. Bonds8

About 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride

1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride (PubChem CID 119419491) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride
PubChem CID119419491
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)Nc2ccc(OC)c(N)c2)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-4-11-24(12-5-2)21(26)16-8-6-7-15(13-16)20(25)23-17-9-10-19(27-3)18(22)14-17;/h6-10,13-14H,4-5,11-12,22H2,1-3H3,(H,23,25);1H
InChIKeyKKDXSBPMZSPGMW-UHFFFAOYSA-N
XLogP4.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
N-(3-amino-4-methoxyphenyl)-4-[ethyl(propyl)amino]benzamide;dihydrochloride
CID 119419016
N-(3-amino-4-methoxyphenyl)-3-butoxybenzamide
CID 50878655
N-(3-amino-4-methoxyphenyl)-3-fluorobenzamide
CID 28866814
N-(3-amino-4-methoxyphenyl)-3-iodobenzamide
CID 43599948
1-N-(4-chlorophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056617
3-[(4-methoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 26162261
1-N-(2-aminophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 119422209
1-N-(3-fluorophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056649
1-N-(3,5-dimethylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056605
1-N-(3-chloro-4-methylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056621
N-(3-amino-4-methoxyphenyl)benzamide;molecular nitrogen
CID 174994775

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride?
The IUPAC name of 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride (CID 119419491) is 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride.
What is the SMILES notation for 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride?
The canonical SMILES for 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride is CCCN(CCC)C(=O)c1cccc(C(=O)Nc2ccc(OC)c(N)c2)c1.Cl.
What is the InChIKey of 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride?
The InChIKey is KKDXSBPMZSPGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.ClH/c1-4-11-24(12-5-2)21(26)16-8-6-7-15(13-16)20(25)23-17-9-10-19(27-3)18(22)14-17;/h6-10,13-14H,4-5,11-12,22H2,1-3H3,(H,23,25);1H.
What are the key properties of 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride?
1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 119419491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).