1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one

C28H39N3O5 — CID 75108364

IUPAC1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one
SMILESCCCCC(CC(=O)c1ccc(OCCCN(CCC)CCC)cc1)=NOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H39N3O5/c1-4-7-9-24(29-36-27-16-12-25(13-17-27)31(33)34)22-28(32)23-10-14-26(15-11-23)35-21-8-20-30(18-5-2)19-6-3/h10-17H,4-9,18-22H2,1-3H3
InChIKeySBVANQAAOUKFPZ-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.68
Rot. Bonds18

About 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one

1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one (PubChem CID 75108364) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one.

Molecular Properties

Compound Name1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one
PubChem CID75108364
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Name1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one
SMILESCCCCC(CC(=O)c1ccc(OCCCN(CCC)CCC)cc1)=NOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H39N3O5/c1-4-7-9-24(29-36-27-16-12-25(13-17-27)31(33)34)22-28(32)23-10-14-26(15-11-23)35-21-8-20-30(18-5-2)19-6-3/h10-17H,4-9,18-22H2,1-3H3
InChIKeySBVANQAAOUKFPZ-UHFFFAOYSA-N
XLogP6.68
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one 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

N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
1-nitro-4-octadecoxybenzene
CID 4258205
8-[C-butyl-N-(4-nitrophenoxy)carbonimidoyl]-1,9-bis(4-hydroxyphenyl)nonane-1,3,9-trione
CID 87139416
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
N,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870
N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
CID 101077613

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one?
The IUPAC name of 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one (CID 75108364) is 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one.
What is the SMILES notation for 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one?
The canonical SMILES for 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one is CCCCC(CC(=O)c1ccc(OCCCN(CCC)CCC)cc1)=NOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one?
The InChIKey is SBVANQAAOUKFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-4-7-9-24(29-36-27-16-12-25(13-17-27)31(33)34)22-28(32)23-10-14-26(15-11-23)35-21-8-20-30(18-5-2)19-6-3/h10-17H,4-9,18-22H2,1-3H3.
What are the key properties of 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one?
1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one has a molecular weight of 497.64 g/mol, XLogP of 6.68, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dipropylamino)propoxy]phenyl]-3-(4-nitrophenoxy)iminoheptan-1-one is sourced from PubChem (CID 75108364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).