3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride

C23H24ClN3O4 — CID 162334087

IUPAC3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(/NC(=O)c1ccc(-c2ccco2)c(C)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C23H23N3O4.ClH/c1-15-13-18(8-9-19(15)20-3-2-12-30-20)23(29)26-22(24)17-6-4-16(5-7-17)14-25-11-10-21(27)28;/h2-9,12-13,25H,10-11,14H2,1H3,(H,27,28)(H2,24,26,29);1H
InChIKeyPRRJARNHVXUOHA-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.00
Rot. Bonds8

About 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride

3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride (PubChem CID 162334087) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
PubChem CID162334087
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(/NC(=O)c1ccc(-c2ccco2)c(C)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C23H23N3O4.ClH/c1-15-13-18(8-9-19(15)20-3-2-12-30-20)23(29)26-22(24)17-6-4-16(5-7-17)14-25-11-10-21(27)28;/h2-9,12-13,25H,10-11,14H2,1H3,(H,27,28)(H2,24,26,29);1H
InChIKeyPRRJARNHVXUOHA-UHFFFAOYSA-N
XLogP4.00
TPSA115.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
CID 140527007
3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid
CID 140527012
3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
CID 89097101
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
CID 22057743
3-(furan-2-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 168525107
3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid
CID 143634105
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3,4-dimethylbenzamide
CID 121123528
3-(1-benzofuran-5-ylmethylamino)propanoic acid
CID 139017040
3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 118078820
2-(4-butyl-2-methylphenyl)furan
CID 168524679
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride (CID 162334087) is 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride is Cl.[H]/N=C(/NC(=O)c1ccc(-c2ccco2)c(C)c1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride?
The InChIKey is PRRJARNHVXUOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4.ClH/c1-15-13-18(8-9-19(15)20-3-2-12-30-20)23(29)26-22(24)17-6-4-16(5-7-17)14-25-11-10-21(27)28;/h2-9,12-13,25H,10-11,14H2,1H3,(H,27,28)(H2,24,26,29);1H.
What are the key properties of 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride?
3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride has a molecular weight of 441.92 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 162334087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).