N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide

C26H36N4O4 — CID 42693269

IUPACN-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCCCC1)C1CCN(C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C26H36N4O4/c31-25(11-8-20-6-9-24(10-7-20)30(33)34)29-18-14-23(15-19-29)28-16-12-21(13-17-28)26(32)27-22-4-2-1-3-5-22/h6-11,21-23H,1-5,12-19H2,(H,27,32)/b11-8+
InChIKeyDQAKDJUDPHTHBJ-DHZHZOJOSA-N
MW468.60 g/mol
LogP3.76
Rot. Bonds6

About N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide

N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide (PubChem CID 42693269) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
PubChem CID42693269
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC NameN-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCCCC1)C1CCN(C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C26H36N4O4/c31-25(11-8-20-6-9-24(10-7-20)30(33)34)29-18-14-23(15-19-29)28-16-12-21(13-17-28)26(32)27-22-4-2-1-3-5-22/h6-11,21-23H,1-5,12-19H2,(H,27,32)/b11-8+
InChIKeyDQAKDJUDPHTHBJ-DHZHZOJOSA-N
XLogP3.76
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
N-[1-(4-nitrobenzoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 2817993
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 41307024
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
N-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 103598850
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide (CID 42693269) is N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide is O=C(NC1CCCCC1)C1CCN(C2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
The InChIKey is DQAKDJUDPHTHBJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H36N4O4/c31-25(11-8-20-6-9-24(10-7-20)30(33)34)29-18-14-23(15-19-29)28-16-12-21(13-17-28)26(32)27-22-4-2-1-3-5-22/h6-11,21-23H,1-5,12-19H2,(H,27,32)/b11-8+.
What are the key properties of N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 42693269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).