1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea

C24H31N5O3 — CID 123540900

IUPAC1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1
InChIInChI=1S/C24H31N5O3/c30-24(26-18-7-2-1-3-8-18)27-22-10-4-5-11-23(22)28(21-9-6-16-25-17-21)19-12-14-20(15-13-19)29(31)32/h1-3,7-8,12-15,21-23,25H,4-6,9-11,16-17H2,(H2,26,27,30)/t21-,22+,23+/m0/s1
InChIKeyADTYDLUFUXUDHJ-YTFSRNRJSA-N
MW437.54 g/mol
LogP4.29
Rot. Bonds6

About 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea

1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea (PubChem CID 123540900) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea
PubChem CID123540900
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1
InChIInChI=1S/C24H31N5O3/c30-24(26-18-7-2-1-3-8-18)27-22-10-4-5-11-23(22)28(21-9-6-16-25-17-21)19-12-14-20(15-13-19)29(31)32/h1-3,7-8,12-15,21-23,25H,4-6,9-11,16-17H2,(H2,26,27,30)/t21-,22+,23+/m0/s1
InChIKeyADTYDLUFUXUDHJ-YTFSRNRJSA-N
XLogP4.29
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea (CID 123540900) is 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea is O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1.
What is the InChIKey of 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea?
The InChIKey is ADTYDLUFUXUDHJ-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H31N5O3/c30-24(26-18-7-2-1-3-8-18)27-22-10-4-5-11-23(22)28(21-9-6-16-25-17-21)19-12-14-20(15-13-19)29(31)32/h1-3,7-8,12-15,21-23,25H,4-6,9-11,16-17H2,(H2,26,27,30)/t21-,22+,23+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea?
1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea has a molecular weight of 437.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea is sourced from PubChem (CID 123540900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).