(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone

C27H30N4O3 — CID 40994648

IUPAC(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-3-21-9-11-23(12-10-21)27(32)30-17-15-29(16-18-30)24-13-14-26(31(33)34)25(19-24)28-20(2)22-7-5-4-6-8-22/h4-14,19-20,28H,3,15-18H2,1-2H3/t20-/m0/s1
InChIKeyIAXQFBRJWZHGQP-FQEVSTJZSA-N
MW458.56 g/mol
LogP5.29
Rot. Bonds7

About (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone

(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone (PubChem CID 40994648) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
PubChem CID40994648
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-3-21-9-11-23(12-10-21)27(32)30-17-15-29(16-18-30)24-13-14-26(31(33)34)25(19-24)28-20(2)22-7-5-4-6-8-22/h4-14,19-20,28H,3,15-18H2,1-2H3/t20-/m0/s1
InChIKeyIAXQFBRJWZHGQP-FQEVSTJZSA-N
XLogP5.29
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone (CID 40994648) is (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone is CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)c3)CC2)cc1.
What is the InChIKey of (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
The InChIKey is IAXQFBRJWZHGQP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-21-9-11-23(12-10-21)27(32)30-17-15-29(16-18-30)24-13-14-26(31(33)34)25(19-24)28-20(2)22-7-5-4-6-8-22/h4-14,19-20,28H,3,15-18H2,1-2H3/t20-/m0/s1.
What are the key properties of (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone has a molecular weight of 458.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 40994648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).