3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid

C26H24N4O3 — CID 143634105

IUPAC3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(C(=O)/N=C(\N)c2ccc(CNCCC(=O)O)cc2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H24N4O3/c1-17-14-22(10-11-23(17)20-6-2-18(15-27)3-7-20)26(33)30-25(28)21-8-4-19(5-9-21)16-29-13-12-24(31)32/h2-11,14,29H,12-13,16H2,1H3,(H,31,32)(H2,28,30,33)
InChIKeyPZXXIVYIRQUYQI-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.64
Rot. Bonds8

About 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid

3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 143634105) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid
PubChem CID143634105
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(C(=O)/N=C(\N)c2ccc(CNCCC(=O)O)cc2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H24N4O3/c1-17-14-22(10-11-23(17)20-6-2-18(15-27)3-7-20)26(33)30-25(28)21-8-4-19(5-9-21)16-29-13-12-24(31)32/h2-11,14,29H,12-13,16H2,1H3,(H,31,32)(H2,28,30,33)
InChIKeyPZXXIVYIRQUYQI-UHFFFAOYSA-N
XLogP3.64
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.64
H-Bond Donors ≤ 53
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

N-[amino(phenyl)methylidene]-4-cyanobenzamide
CID 100992622
3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid
CID 140527012
3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
CID 22057743
N-[(4-cyanophenyl)methyl]-4-methyl-3-phenylbenzamide
CID 123481458
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146
3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
CID 162334087
3-[(4-ethanimidoylphenyl)methylamino]propanoic acid
CID 89097101
N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]-4-[(2-methoxyethylamino)methyl]benzamide
CID 22291082
3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
CID 158315071

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid (CID 143634105) is 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid is Cc1cc(C(=O)/N=C(\N)c2ccc(CNCCC(=O)O)cc2)ccc1-c1ccc(C#N)cc1.
What is the InChIKey of 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is PZXXIVYIRQUYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-17-14-22(10-11-23(17)20-6-2-18(15-27)3-7-20)26(33)30-25(28)21-8-4-19(5-9-21)16-29-13-12-24(31)32/h2-11,14,29H,12-13,16H2,1H3,(H,31,32)(H2,28,30,33).
What are the key properties of 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid?
3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 143634105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).