N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide

C27H43N3O2 — CID 5095870

IUPACN-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
SMILESCCCCCCCCCCCC(=O)NN=C(C)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C27H43N3O2/c1-3-4-5-6-7-8-9-10-14-20-26(31)30-29-22(2)24-18-15-19-25(21-24)28-27(32)23-16-12-11-13-17-23/h15,18-19,21,23H,3-14,16-17,20H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyCRYPDTDTFCAMNB-UHFFFAOYSA-N
MW441.66 g/mol
LogP6.97
Rot. Bonds14

About N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide

N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide (PubChem CID 5095870) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
PubChem CID5095870
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC NameN-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
SMILESCCCCCCCCCCCC(=O)NN=C(C)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C27H43N3O2/c1-3-4-5-6-7-8-9-10-14-20-26(31)30-29-22(2)24-18-15-19-25(21-24)28-27(32)23-16-12-11-13-17-23/h15,18-19,21,23H,3-14,16-17,20H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyCRYPDTDTFCAMNB-UHFFFAOYSA-N
XLogP6.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
CID 4578021
N-[4-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5223518
N-[3-[(Z)-C-methyl-N-[(2-phenylacetyl)amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
CID 6260418
4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
CID 6261061
N-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 6165307
N-[4-[C-methyl-N-(undecanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 4619504
N'-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]oxamide
CID 3771938
N-[(E)-1-(3-bromophenyl)ethylideneamino]undecanamide
CID 19685706
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 4280709
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-methylbenzamide
CID 3653941
N-[(Z)-1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-fluorobenzamide
CID 6026889
N,N'-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]butanediamide
CID 3344683

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide (CID 5095870) is N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide is CCCCCCCCCCCC(=O)NN=C(C)c1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is CRYPDTDTFCAMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-3-4-5-6-7-8-9-10-14-20-26(31)30-29-22(2)24-18-15-19-25(21-24)28-27(32)23-16-12-11-13-17-23/h15,18-19,21,23H,3-14,16-17,20H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide?
N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 441.66 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 5095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).