N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C27H37N5O3 — CID 55662691

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)c1
InChIInChI=1S/C27H37N5O3/c1-21-6-5-7-24(20-21)30-18-16-29(17-19-30)13-10-22(2)28-27(33)23-11-14-31(15-12-23)25-8-3-4-9-26(25)32(34)35/h3-9,20,22-23H,10-19H2,1-2H3,(H,28,33)
InChIKeyYICKMMYPNAGUFS-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.84
Rot. Bonds8

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 55662691) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID55662691
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)c1
InChIInChI=1S/C27H37N5O3/c1-21-6-5-7-24(20-21)30-18-16-29(17-19-30)13-10-22(2)28-27(33)23-11-14-31(15-12-23)25-8-3-4-9-26(25)32(34)35/h3-9,20,22-23H,10-19H2,1-2H3,(H,28,33)
InChIKeyYICKMMYPNAGUFS-UHFFFAOYSA-N
XLogP3.84
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55662841
N-(1-imidazol-1-ylpropan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 47055628
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
N'-(2,4-dimethylbenzoyl)-1-(2-nitrophenyl)piperidine-4-carbohydrazide
CID 9271540

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 55662691) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide is Cc1cccc(N2CCN(CCC(C)NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is YICKMMYPNAGUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-21-6-5-7-24(20-21)30-18-16-29(17-19-30)13-10-22(2)28-27(33)23-11-14-31(15-12-23)25-8-3-4-9-26(25)32(34)35/h3-9,20,22-23H,10-19H2,1-2H3,(H,28,33).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 55662691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).