1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide

C20H38ClN3O — CID 123434557

IUPAC1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)C1(/C(=N/C)NCl)CC1
InChIInChI=1S/C20H38ClN3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23-19(25)20(15-16-20)18(22-2)24-21/h3-17H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMFCSSIHOJIAZGO-UHFFFAOYSA-N
MW372.00 g/mol
LogP5.36
Rot. Bonds15

About 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide

1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide (PubChem CID 123434557) has the molecular formula C20H38ClN3O and a molecular weight of 372.00 g/mol. Its IUPAC name is 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide
PubChem CID123434557
Molecular FormulaC20H38ClN3O
Molecular Weight372.00 g/mol
Exact Mass371.27
IUPAC Name1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)C1(/C(=N/C)NCl)CC1
InChIInChI=1S/C20H38ClN3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23-19(25)20(15-16-20)18(22-2)24-21/h3-17H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMFCSSIHOJIAZGO-UHFFFAOYSA-N
XLogP5.36
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.00
LogP ≤ 55.36
H-Bond Donors ≤ 52
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-decyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80593590
1-N,1-N',11-N,11-N',21-N,21-N'-hexaoctadecylcyclotriacontane-1,1,11,11,21,21-hexacarboxamide
CID 132573279
1-carbamothioyl-N-pentylcyclopropane-1-carboxamide
CID 80592483
1-N'-tert-butyl-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979327
1-N'-hexyl-1-N-methylcyclobutane-1,1-dicarboxamide
CID 71878534
1-N'-butan-2-yl-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108971439
1-amino-N-hexadecylcyclopentane-1-carboxamide;hydrochloride
CID 162369758
1-N'-(4-chlorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979783
1-(morpholine-4-carbonyl)-N-pentylcyclopropane-1-carboxamide
CID 108973097
1-N'-cyclohexyl-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108972201
1-amino-N-pentylcyclobutane-1-carboxamide
CID 81167514
1-N-butyl-1-N'-(2-methoxyethyl)cyclopropane-1,1-dicarboxamide
CID 108970983

Frequently Asked Questions

What is the IUPAC name of 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide?
The IUPAC name of 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide (CID 123434557) is 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide is CCCCCCCCCCCCCCNC(=O)C1(/C(=N/C)NCl)CC1.
What is the InChIKey of 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide?
The InChIKey is MFCSSIHOJIAZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38ClN3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23-19(25)20(15-16-20)18(22-2)24-21/h3-17H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide?
1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide has a molecular weight of 372.00 g/mol, XLogP of 5.36, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-chloro-N'-methylcarbamimidoyl)-N-tetradecylcyclopropane-1-carboxamide is sourced from PubChem (CID 123434557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).