N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

C23H24N4O5 — CID 17176112

IUPACN-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H24N4O5/c28-21(14-9-16-5-4-8-20(15-16)27(31)32)25-26-23(30)18-10-12-19(13-11-18)24-22(29)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7H2,(H,24,29)(H,25,28)(H,26,30)/b14-9+
InChIKeyKLDUGFYLTIOAEY-NTEUORMPSA-N
MW436.47 g/mol
LogP3.59
Rot. Bonds6

About N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 17176112) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID17176112
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC NameN-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H24N4O5/c28-21(14-9-16-5-4-8-20(15-16)27(31)32)25-26-23(30)18-10-12-19(13-11-18)24-22(29)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7H2,(H,24,29)(H,25,28)(H,26,30)/b14-9+
InChIKeyKLDUGFYLTIOAEY-NTEUORMPSA-N
XLogP3.59
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176422
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1416489
(E)-N-(4-cyclopentyloxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 46487620
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3415517
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17195599
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314822
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 17176112) is N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is KLDUGFYLTIOAEY-NTEUORMPSA-N. The full InChI is InChI=1S/C23H24N4O5/c28-21(14-9-16-5-4-8-20(15-16)27(31)32)25-26-23(30)18-10-12-19(13-11-18)24-22(29)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7H2,(H,24,29)(H,25,28)(H,26,30)/b14-9+.
What are the key properties of N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 436.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 17176112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).