N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide

C22H35N3O — CID 129231652

IUPACN-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
SMILES[H]/N=C(\N)C1(NC(=O)c2ccc(CCCCCCCCCCC)cc2)CC1
InChIInChI=1S/C22H35N3O/c1-2-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)20(26)25-22(16-17-22)21(23)24/h12-15H,2-11,16-17H2,1H3,(H3,23,24)(H,25,26)
InChIKeyCOLXMCCDQFJQFU-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.96
Rot. Bonds13

About N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide

N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide (PubChem CID 129231652) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide.

Molecular Properties

Compound NameN-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
PubChem CID129231652
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC NameN-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
SMILES[H]/N=C(\N)C1(NC(=O)c2ccc(CCCCCCCCCCC)cc2)CC1
InChIInChI=1S/C22H35N3O/c1-2-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)20(26)25-22(16-17-22)21(23)24/h12-15H,2-11,16-17H2,1H3,(H3,23,24)(H,25,26)
InChIKeyCOLXMCCDQFJQFU-UHFFFAOYSA-N
XLogP4.96
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.96
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

4-decyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123533155
4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123182147
N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
CID 53248467
N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
CID 46197558
1-[2-(4-tetradecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 158551361
N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride
CID 75170820
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
[(4-hexylbenzoyl)amino]thiourea
CID 86158248
4-octylbenzamide;hydrochloride
CID 131740255
1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 59150884
[(4-pentylbenzoyl)amino]thiourea
CID 2743438

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide?
The IUPAC name of N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide (CID 129231652) is N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide.
What is the SMILES notation for N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide?
The canonical SMILES for N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide is [H]/N=C(\N)C1(NC(=O)c2ccc(CCCCCCCCCCC)cc2)CC1.
What is the InChIKey of N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide?
The InChIKey is COLXMCCDQFJQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-2-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)20(26)25-22(16-17-22)21(23)24/h12-15H,2-11,16-17H2,1H3,(H3,23,24)(H,25,26).
What are the key properties of N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide?
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide has a molecular weight of 357.54 g/mol, XLogP of 4.96, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide is sourced from PubChem (CID 129231652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).