1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide

C21H33N3O — CID 46197558

IUPAC1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
SMILES[H]/N=C(\N)C1(C(=O)Nc2ccc(CCCCCCCCCC)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)24-20(25)21(15-16-21)19(22)23/h11-14H,2-10,15-16H2,1H3,(H3,22,23)(H,24,25)
InChIKeyCLQXWICXZBMSNT-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.02
Rot. Bonds12

About 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide

1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide (PubChem CID 46197558) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
PubChem CID46197558
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
SMILES[H]/N=C(\N)C1(C(=O)Nc2ccc(CCCCCCCCCC)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)24-20(25)21(15-16-21)19(22)23/h11-14H,2-10,15-16H2,1H3,(H3,22,23)(H,24,25)
InChIKeyCLQXWICXZBMSNT-UHFFFAOYSA-N
XLogP5.02
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[4-[7-[[amino-[1-[(4-undecylphenyl)carbamoyl]cyclopropyl]methylidene]amino]dodecyl]phenyl]-1-carbamimidoylcyclopropane-1-carboxamide
CID 129239367
1-[2-(4-tetradecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 158551361
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
N'-(4-dodecylphenyl)oxamide
CID 118096540
1-[(4-propylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096237
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
N-(4-heptylphenyl)heptanamide
CID 101077737
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
1-hexadecanoylcyclopropane-1-carboximidamide;hydrochloride
CID 162044829
1-N'-(4-chlorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979783
1-(4-heptylphenyl)-3-propylurea
CID 142021842
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide (CID 46197558) is 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide is [H]/N=C(\N)C1(C(=O)Nc2ccc(CCCCCCCCCC)cc2)CC1.
What is the InChIKey of 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide?
The InChIKey is CLQXWICXZBMSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)24-20(25)21(15-16-21)19(22)23/h11-14H,2-10,15-16H2,1H3,(H3,22,23)(H,24,25).
What are the key properties of 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide?
1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide has a molecular weight of 343.52 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46197558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).