N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide

C14H21N3O — CID 58874409

IUPACN-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide
SMILESN[C@@H]1CC(CNC(=O)c2ccccc2)CC[C@@H]1N
InChIInChI=1S/C14H21N3O/c15-12-7-6-10(8-13(12)16)9-17-14(18)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,15-16H2,(H,17,18)/t10?,12-,13+/m0/s1
InChIKeyXYDJZSZHWUCNNI-HEVMSJOKSA-N
MW247.34 g/mol
LogP0.87
Rot. Bonds3

About N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide

N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide (PubChem CID 58874409) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide
PubChem CID58874409
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide
SMILESN[C@@H]1CC(CNC(=O)c2ccccc2)CC[C@@H]1N
InChIInChI=1S/C14H21N3O/c15-12-7-6-10(8-13(12)16)9-17-14(18)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,15-16H2,(H,17,18)/t10?,12-,13+/m0/s1
InChIKeyXYDJZSZHWUCNNI-HEVMSJOKSA-N
XLogP0.87
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]benzamide
CID 54152625
4-carbamothioyl-N-(cyclopropylmethyl)benzamide
CID 24690503
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide
CID 51064847
N-[4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 24667186
N-[(2R)-4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 51648995
N-[(3-chlorocyclopentyl)methyl]naphthalene-2-carboxamide
CID 106126364
N-[(3-aminocyclopentyl)methyl]pyrimidine-5-carboxamide
CID 106121781
3-amino-N-(cyclobutylmethyl)benzamide
CID 43298160

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide?
The IUPAC name of N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide (CID 58874409) is N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide.
What is the SMILES notation for N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide?
The canonical SMILES for N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide is N[C@@H]1CC(CNC(=O)c2ccccc2)CC[C@@H]1N.
What is the InChIKey of N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide?
The InChIKey is XYDJZSZHWUCNNI-HEVMSJOKSA-N. The full InChI is InChI=1S/C14H21N3O/c15-12-7-6-10(8-13(12)16)9-17-14(18)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,15-16H2,(H,17,18)/t10?,12-,13+/m0/s1.
What are the key properties of N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide?
N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide has a molecular weight of 247.34 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide is sourced from PubChem (CID 58874409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).