3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid

C21H25N3O3 — CID 140527007

IUPAC3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
SMILES[H]/N=C(\NC(=O)c1ccc(CCC)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-2-3-15-4-10-18(11-5-15)21(27)24-20(22)17-8-6-16(7-9-17)14-23-13-12-19(25)26/h4-11,23H,2-3,12-14H2,1H3,(H,25,26)(H2,22,24,27)
InChIKeyHABXUWGEUCYMKK-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.96
Rot. Bonds9

About 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid

3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 140527007) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
PubChem CID140527007
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
SMILES[H]/N=C(\NC(=O)c1ccc(CCC)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-2-3-15-4-10-18(11-5-15)21(27)24-20(22)17-8-6-16(7-9-17)14-23-13-12-19(25)26/h4-11,23H,2-3,12-14H2,1H3,(H,25,26)(H2,22,24,27)
InChIKeyHABXUWGEUCYMKK-UHFFFAOYSA-N
XLogP2.96
TPSA102.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-ethanimidoylphenyl)methylamino]propanoic acid
CID 89097101
3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
CID 162334087
3-[4-(propylaminomethyl)phenyl]propanoic acid
CID 59131307
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
N'-hydroxy-4-propylbenzohydrazide
CID 18359035
N-(2-amino-2-iminoethyl)-4-propylbenzamide
CID 143970180
4-hydroxy-5-[(4-propylphenyl)methylamino]pentanoic acid
CID 115122682
3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid
CID 140527012
3-[3-[(4-propylbenzoyl)amino]cyclobutyl]propanoic acid
CID 166262478
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid (CID 140527007) is 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid is [H]/N=C(\NC(=O)c1ccc(CCC)cc1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is HABXUWGEUCYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-3-15-4-10-18(11-5-15)21(27)24-20(22)17-8-6-16(7-9-17)14-23-13-12-19(25)26/h4-11,23H,2-3,12-14H2,1H3,(H,25,26)(H2,22,24,27).
What are the key properties of 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid?
3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 140527007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).