4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid

C18H29N3O3 — CID 163799275

IUPAC4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
SMILESCCCCCc1ccc(NC(=O)NC(CC(=O)O)CN(C)C)cc1
InChIInChI=1S/C18H29N3O3/c1-4-5-6-7-14-8-10-15(11-9-14)19-18(24)20-16(12-17(22)23)13-21(2)3/h8-11,16H,4-7,12-13H2,1-3H3,(H,22,23)(H2,19,20,24)
InChIKeyNDOZEVTUSLTXSC-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.95
Rot. Bonds10

About 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid

4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid (PubChem CID 163799275) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
PubChem CID163799275
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
SMILESCCCCCc1ccc(NC(=O)NC(CC(=O)O)CN(C)C)cc1
InChIInChI=1S/C18H29N3O3/c1-4-5-6-7-14-8-10-15(11-9-14)19-18(24)20-16(12-17(22)23)13-21(2)3/h8-11,16H,4-7,12-13H2,1-3H3,(H,22,23)(H2,19,20,24)
InChIKeyNDOZEVTUSLTXSC-UHFFFAOYSA-N
XLogP2.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
CID 12985368
3-(4-butylanilino)pentanoic acid
CID 70616353
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111
2-[(4-butylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61197493
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea
CID 11628084
1-(4-heptylphenyl)-3-propylurea
CID 142021842
(3R)-3-[(4-acetamidobenzoyl)amino]-4-(dimethylamino)butanoic acid
CID 89472604
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid (CID 163799275) is 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid is CCCCCc1ccc(NC(=O)NC(CC(=O)O)CN(C)C)cc1.
What is the InChIKey of 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid?
The InChIKey is NDOZEVTUSLTXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-5-6-7-14-8-10-15(11-9-14)19-18(24)20-16(12-17(22)23)13-21(2)3/h8-11,16H,4-7,12-13H2,1-3H3,(H,22,23)(H2,19,20,24).
What are the key properties of 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid?
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid has a molecular weight of 335.45 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 163799275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).