1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile

C21H31N3 — CID 69487621

IUPAC1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile
SMILESCC(C)NC1(C#N)CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C21H31N3/c1-17(2)23-21(16-22)12-14-24(15-13-21)20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-5,8-9,17,19-20,23H,6-7,10-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyNZICYHWNKWEITA-WOJBJXKFSA-N
MW325.50 g/mol
LogP4.07
Rot. Bonds4

About 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile

1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile (PubChem CID 69487621) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile
PubChem CID69487621
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile
SMILESCC(C)NC1(C#N)CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C21H31N3/c1-17(2)23-21(16-22)12-14-24(15-13-21)20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-5,8-9,17,19-20,23H,6-7,10-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyNZICYHWNKWEITA-WOJBJXKFSA-N
XLogP4.07
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile?
The IUPAC name of 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile (CID 69487621) is 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile?
The canonical SMILES for 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile is CC(C)NC1(C#N)CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile?
The InChIKey is NZICYHWNKWEITA-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H31N3/c1-17(2)23-21(16-22)12-14-24(15-13-21)20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-5,8-9,17,19-20,23H,6-7,10-15H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile?
1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile has a molecular weight of 325.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-phenylcyclohexyl]-4-(propan-2-ylamino)piperidine-4-carbonitrile is sourced from PubChem (CID 69487621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).