N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

C28H31N5O5 — CID 58258311

IUPACN-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H31N5O5/c1-38-24-14-15-25(26(20-24)33(36)37)30-28(35)32-18-16-31(17-19-32)23-12-10-22(11-13-23)29-27(34)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-15,20H,5,8-9,16-19H2,1H3,(H,29,34)(H,30,35)
InChIKeyZODKDVUTTXMDNS-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.92
Rot. Bonds9

About N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258311) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258311
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC NameN-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H31N5O5/c1-38-24-14-15-25(26(20-24)33(36)37)30-28(35)32-18-16-31(17-19-32)23-12-10-22(11-13-23)29-27(34)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-15,20H,5,8-9,16-19H2,1H3,(H,29,34)(H,30,35)
InChIKeyZODKDVUTTXMDNS-UHFFFAOYSA-N
XLogP4.92
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
N-[4-[4-[2-hydroxy-2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 58258535
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019628
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-(4-methoxy-2-nitrophenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 6456709
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 58258311) is N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CCCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is ZODKDVUTTXMDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-38-24-14-15-25(26(20-24)33(36)37)30-28(35)32-18-16-31(17-19-32)23-12-10-22(11-13-23)29-27(34)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-15,20H,5,8-9,16-19H2,1H3,(H,29,34)(H,30,35).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).