[3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone

C24H31N3O3 — CID 68614275

IUPAC[3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone
SMILESCN(CCCNCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C24H31N3O3/c1-26(22-11-6-3-7-12-22)16-8-15-25-18-21-17-20(13-14-23(21)27(29)30)24(28)19-9-4-2-5-10-19/h2,4-5,9-10,13-14,17,22,25H,3,6-8,11-12,15-16,18H2,1H3
InChIKeyDDSQUATUEYRITQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.57
Rot. Bonds10

About [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone

[3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone (PubChem CID 68614275) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone
PubChem CID68614275
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone
SMILESCN(CCCNCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C24H31N3O3/c1-26(22-11-6-3-7-12-22)16-8-15-25-18-21-17-20(13-14-23(21)27(29)30)24(28)19-9-4-2-5-10-19/h2,4-5,9-10,13-14,17,22,25H,3,6-8,11-12,15-16,18H2,1H3
InChIKeyDDSQUATUEYRITQ-UHFFFAOYSA-N
XLogP4.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.57
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-amino-3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenyl]-phenylmethanone
CID 58625047
2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid
CID 19757064
2-cyclohexyl-N-[(5-methyl-2-nitrophenyl)methyl]ethanamine
CID 142706093
(3-ethyl-4-nitrophenyl)-naphthalen-2-ylmethanone
CID 67094575
3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid
CID 70346726
4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol
CID 60981639
1-benzyl-3-[3-[cyclohexyl(methyl)amino]propyl]urea
CID 86924684
2-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]phenol
CID 63314661
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
N'-cyclohexyl-N-[(3,5-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 63451944
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
5-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126605

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone?
The IUPAC name of [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone (CID 68614275) is [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone?
The canonical SMILES for [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone is CN(CCCNCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone?
The InChIKey is DDSQUATUEYRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-26(22-11-6-3-7-12-22)16-8-15-25-18-21-17-20(13-14-23(21)27(29)30)24(28)19-9-4-2-5-10-19/h2,4-5,9-10,13-14,17,22,25H,3,6-8,11-12,15-16,18H2,1H3.
What are the key properties of [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone?
[3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone has a molecular weight of 409.53 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 68614275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).