4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine

C22H35N3O4 — CID 23769453

IUPAC4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1cc(CN(CC2CCCCC2)C2CCC(N)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H35N3O4/c1-28-21-12-17(20(25(26)27)13-22(21)29-2)15-24(14-16-6-4-3-5-7-16)19-10-8-18(23)9-11-19/h12-13,16,18-19H,3-11,14-15,23H2,1-2H3
InChIKeyFHODFEZTFFBFEG-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.26
Rot. Bonds8

About 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine

4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 23769453) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
PubChem CID23769453
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1cc(CN(CC2CCCCC2)C2CCC(N)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H35N3O4/c1-28-21-12-17(20(25(26)27)13-22(21)29-2)15-24(14-16-6-4-3-5-7-16)19-10-8-18(23)9-11-19/h12-13,16,18-19H,3-11,14-15,23H2,1-2H3
InChIKeyFHODFEZTFFBFEG-UHFFFAOYSA-N
XLogP4.26
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23734149
4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23851495
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 792195
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
CID 60889351
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
CID 64522633
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
CID 79112550
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
CID 11904817

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine (CID 23769453) is 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine is COc1cc(CN(CC2CCCCC2)C2CCC(N)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is FHODFEZTFFBFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-28-21-12-17(20(25(26)27)13-22(21)29-2)15-24(14-16-6-4-3-5-7-16)19-10-8-18(23)9-11-19/h12-13,16,18-19H,3-11,14-15,23H2,1-2H3.
What are the key properties of 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine?
4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 405.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 23769453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).