4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide

C17H25ClN4O4 — CID 41355300

IUPAC4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
SMILESCC(C)OCCCNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25ClN4O4/c1-13(2)26-11-3-6-19-17(23)21-9-7-20(8-10-21)15-5-4-14(18)12-16(15)22(24)25/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,23)
InChIKeyPASUJNPIPHVNCR-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.89
Rot. Bonds7

About 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide

4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide (PubChem CID 41355300) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
PubChem CID41355300
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Name4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
SMILESCC(C)OCCCNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25ClN4O4/c1-13(2)26-11-3-6-19-17(23)21-9-7-20(8-10-21)15-5-4-14(18)12-16(15)22(24)25/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,23)
InChIKeyPASUJNPIPHVNCR-UHFFFAOYSA-N
XLogP2.89
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 36911975
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 55912843
4-(2-methylphenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 18129546
4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide
CID 55589847
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014191
4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
CID 55472835
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide (CID 41355300) is 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide is CC(C)OCCCNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide?
The InChIKey is PASUJNPIPHVNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-13(2)26-11-3-6-19-17(23)21-9-7-20(8-10-21)15-5-4-14(18)12-16(15)22(24)25/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,23).
What are the key properties of 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide?
4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide is sourced from PubChem (CID 41355300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).