N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide

C25H33N3O4 — CID 100659441

IUPACN-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-27(4-2)18-7-19-32-23-14-10-21(11-15-23)26-24(29)25(16-5-6-17-25)20-8-12-22(13-9-20)28(30)31/h8-15H,3-7,16-19H2,1-2H3,(H,26,29)
InChIKeyMBLQKSDECFOKJA-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.16
Rot. Bonds11

About N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide

N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide (PubChem CID 100659441) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
PubChem CID100659441
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-27(4-2)18-7-19-32-23-14-10-21(11-15-23)26-24(29)25(16-5-6-17-25)20-8-12-22(13-9-20)28(30)31/h8-15H,3-7,16-19H2,1-2H3,(H,26,29)
InChIKeyMBLQKSDECFOKJA-UHFFFAOYSA-N
XLogP5.16
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.16
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

N-[4-[3-(diethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658332
N-[4-(2-ethoxyethoxy)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659626
N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 133179608
N-(4-methoxyphenyl)-1-[4-[[2-(4-nitrophenyl)acetyl]amino]phenyl]cyclopentane-1-carboxamide
CID 2958215
N-[4-[3-(diethylamino)propoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673292
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
N-(4-butoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668241
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658314
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674265
N-[4-[3-(diethylamino)propoxy]phenyl]-1-ethoxycycloheptane-1-carboxamide
CID 100731388
N-(3-methyl-4-propoxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659685
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100769324

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide (CID 100659441) is N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide is CCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1.
What is the InChIKey of N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The InChIKey is MBLQKSDECFOKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-27(4-2)18-7-19-32-23-14-10-21(11-15-23)26-24(29)25(16-5-6-17-25)20-8-12-22(13-9-20)28(30)31/h8-15H,3-7,16-19H2,1-2H3,(H,26,29).
What are the key properties of N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(diethylamino)propoxy]phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 100659441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).