3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride

C24H31Cl2N7O2 — CID 70275991

IUPAC3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)C(CC(N)=O)c2cnc[nH]2)c1
InChIInChI=1S/C24H29N7O2.2ClH/c1-15(2)16-6-8-18(9-7-16)30-23(33)13-31(19-5-3-4-17(10-19)24(26)27)21(11-22(25)32)20-12-28-14-29-20;;/h3-10,12,14-15,21H,11,13H2,1-2H3,(H2,25,32)(H3,26,27)(H,28,29)(H,30,33);2*1H
InChIKeyIDCFGIYUWHKODC-UHFFFAOYSA-N
MW520.47 g/mol
LogP3.72
Rot. Bonds10

About 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride

3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride (PubChem CID 70275991) has the molecular formula C24H31Cl2N7O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
PubChem CID70275991
Molecular FormulaC24H31Cl2N7O2
Molecular Weight520.47 g/mol
Exact Mass519.19
IUPAC Name3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)C(CC(N)=O)c2cnc[nH]2)c1
InChIInChI=1S/C24H29N7O2.2ClH/c1-15(2)16-6-8-18(9-7-16)30-23(33)13-31(19-5-3-4-17(10-19)24(26)27)21(11-22(25)32)20-12-28-14-29-20;;/h3-10,12,14-15,21H,11,13H2,1-2H3,(H2,25,32)(H3,26,27)(H,28,29)(H,30,33);2*1H
InChIKeyIDCFGIYUWHKODC-UHFFFAOYSA-N
XLogP3.72
TPSA153.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanoic acid
CID 70278187
2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70278599
2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70278216
2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70280339
2-[3-carbamimidoyl-N-(3-methylbut-2-enyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70275982
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70279859
2-(3-carbamimidoyl-N-methylanilino)-N-[4-(2-methylphenyl)phenyl]acetamide
CID 59050345
N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide
CID 54480124
2-(N-acetyl-3-fluoroanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113177670
2-(N-acetyl-3-bromoanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113177946
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The IUPAC name of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride (CID 70275991) is 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The canonical SMILES for 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)C(CC(N)=O)c2cnc[nH]2)c1.
What is the InChIKey of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
The InChIKey is IDCFGIYUWHKODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.2ClH/c1-15(2)16-6-8-18(9-7-16)30-23(33)13-31(19-5-3-4-17(10-19)24(26)27)21(11-22(25)32)20-12-28-14-29-20;;/h3-10,12,14-15,21H,11,13H2,1-2H3,(H2,25,32)(H3,26,27)(H,28,29)(H,30,33);2*1H.
What are the key properties of 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride?
3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride has a molecular weight of 520.47 g/mol, XLogP of 3.72, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 70275991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).