(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone

C27H29ClN4O3 — CID 2888487

IUPAC(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
SMILESCC(C)c1ccc(CNc2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H29ClN4O3/c1-19(2)21-5-3-20(4-6-21)18-29-25-17-24(11-12-26(25)32(34)35)30-13-15-31(16-14-30)27(33)22-7-9-23(28)10-8-22/h3-12,17,19,29H,13-16,18H2,1-2H3
InChIKeyRWKJJXXLECWZFV-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.95
Rot. Bonds7

About (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone (PubChem CID 2888487) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
PubChem CID2888487
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
SMILESCC(C)c1ccc(CNc2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H29ClN4O3/c1-19(2)21-5-3-20(4-6-21)18-29-25-17-24(11-12-26(25)32(34)35)30-13-15-31(16-14-30)27(33)22-7-9-23(28)10-8-22/h3-12,17,19,29H,13-16,18H2,1-2H3
InChIKeyRWKJJXXLECWZFV-UHFFFAOYSA-N
XLogP5.95
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.95
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'}

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Related Compounds

[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2925419
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2901535
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 3833211
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone (CID 2888487) is (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone is CC(C)c1ccc(CNc2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone?
The InChIKey is RWKJJXXLECWZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-19(2)21-5-3-20(4-6-21)18-29-25-17-24(11-12-26(25)32(34)35)30-13-15-31(16-14-30)27(33)22-7-9-23(28)10-8-22/h3-12,17,19,29H,13-16,18H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone has a molecular weight of 493.01 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2888487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).