N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide

C23H29N5O5 — CID 57309923

IUPACN-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide
SMILESO=C1NC(=O)C(=Cc2cc(CN3CCC(C(=O)NC4CCCCC4)CC3)ccc2[N+](=O)[O-])N1
InChIInChI=1S/C23H29N5O5/c29-21(24-18-4-2-1-3-5-18)16-8-10-27(11-9-16)14-15-6-7-20(28(32)33)17(12-15)13-19-22(30)26-23(31)25-19/h6-7,12-13,16,18H,1-5,8-11,14H2,(H,24,29)(H2,25,26,30,31)
InChIKeyKCAZGSIPDQNQAL-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.44
Rot. Bonds6

About N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide

N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide (PubChem CID 57309923) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide
PubChem CID57309923
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC NameN-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide
SMILESO=C1NC(=O)C(=Cc2cc(CN3CCC(C(=O)NC4CCCCC4)CC3)ccc2[N+](=O)[O-])N1
InChIInChI=1S/C23H29N5O5/c29-21(24-18-4-2-1-3-5-18)16-8-10-27(11-9-16)14-15-6-7-20(28(32)33)17(12-15)13-19-22(30)26-23(31)25-19/h6-7,12-13,16,18H,1-5,8-11,14H2,(H,24,29)(H2,25,26,30,31)
InChIKeyKCAZGSIPDQNQAL-UHFFFAOYSA-N
XLogP2.44
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide (CID 57309923) is N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide is O=C1NC(=O)C(=Cc2cc(CN3CCC(C(=O)NC4CCCCC4)CC3)ccc2[N+](=O)[O-])N1.
What is the InChIKey of N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide?
The InChIKey is KCAZGSIPDQNQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c29-21(24-18-4-2-1-3-5-18)16-8-10-27(11-9-16)14-15-6-7-20(28(32)33)17(12-15)13-19-22(30)26-23(31)25-19/h6-7,12-13,16,18H,1-5,8-11,14H2,(H,24,29)(H2,25,26,30,31).
What are the key properties of N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide?
N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 57309923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).