N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide

C13H19N3O — CID 9026685

IUPACN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide
SMILESC[C@H]1CCC[C@H](C)C1=NNC(=O)c1ccc[nH]1
InChIInChI=1S/C13H19N3O/c1-9-5-3-6-10(2)12(9)15-16-13(17)11-7-4-8-14-11/h4,7-10,14H,3,5-6H2,1-2H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyVZBNGMJHDCNSMS-UWVGGRQHSA-N
MW233.31 g/mol
LogP2.56
Rot. Bonds2

About N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide

N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide (PubChem CID 9026685) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide
PubChem CID9026685
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide
SMILESC[C@H]1CCC[C@H](C)C1=NNC(=O)c1ccc[nH]1
InChIInChI=1S/C13H19N3O/c1-9-5-3-6-10(2)12(9)15-16-13(17)11-7-4-8-14-11/h4,7-10,14H,3,5-6H2,1-2H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyVZBNGMJHDCNSMS-UWVGGRQHSA-N
XLogP2.56
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-methylcyclopentyl]-1H-pyrrole-2-carboxamide
CID 59304520
N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176903
2-(3-methylpiperidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219442
N-(4-hydroxycyclohexyl)-1H-pyrrole-2-carboxamide
CID 43393266
N-[(Z)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1H-pyrrole-2-carboxamide
CID 9026331
N-(2-amino-1-cyclopropylethyl)-1H-pyrrole-2-carboxamide
CID 65188382
N-(azetidin-3-yl)-1H-pyrrole-2-carboxamide
CID 66187212
cyclohexyl(1H-pyrrol-2-yl)methanone
CID 13432026
1-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-3-methylthiourea
CID 9071351
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-1H-pyrrole-2-carboxamide
CID 79711342
N-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carboxamide
CID 94815523

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide (CID 9026685) is N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide is C[C@H]1CCC[C@H](C)C1=NNC(=O)c1ccc[nH]1.
What is the InChIKey of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
The InChIKey is VZBNGMJHDCNSMS-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-5-3-6-10(2)12(9)15-16-13(17)11-7-4-8-14-11/h4,7-10,14H,3,5-6H2,1-2H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide has a molecular weight of 233.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9026685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).