N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide

C18H24N4O3 — CID 95267068

IUPACN-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NC[C@@H]1CC=CCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N4O3/c23-18(19-14-15-5-2-1-3-6-15)21-11-9-20(10-12-21)16-7-4-8-17(13-16)22(24)25/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2,(H,19,23)/t15-/m1/s1
InChIKeyKXUIJAJTPLDLRL-OAHLLOKOSA-N
MW344.41 g/mol
LogP2.78
Rot. Bonds4

About N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 95267068) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
PubChem CID95267068
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NC[C@@H]1CC=CCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N4O3/c23-18(19-14-15-5-2-1-3-6-15)21-11-9-20(10-12-21)16-7-4-8-17(13-16)22(24)25/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2,(H,19,23)/t15-/m1/s1
InChIKeyKXUIJAJTPLDLRL-OAHLLOKOSA-N
XLogP2.78
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 94179180
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119858368
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
CID 112838121
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
CID 90317395
2-methyl-N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]cyclopropane-1-carboxamide
CID 47041980
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide (CID 95267068) is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide is O=C(NC[C@@H]1CC=CCC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is KXUIJAJTPLDLRL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-18(19-14-15-5-2-1-3-6-15)21-11-9-20(10-12-21)16-7-4-8-17(13-16)22(24)25/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2,(H,19,23)/t15-/m1/s1.
What are the key properties of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide?
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 95267068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).