4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine

C25H38N2O2 — CID 101387384

IUPAC4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
SMILESCOC(CCCN[C@H](C)c1ccccc1)(CCCN[C@H](C)c1ccccc1)OC
InChIInChI=1S/C25H38N2O2/c1-21(23-13-7-5-8-14-23)26-19-11-17-25(28-3,29-4)18-12-20-27-22(2)24-15-9-6-10-16-24/h5-10,13-16,21-22,26-27H,11-12,17-20H2,1-4H3/t21-,22-/m1/s1
InChIKeyQLYUMOASMVFQOW-FGZHOGPDSA-N
MW398.59 g/mol
LogP5.24
Rot. Bonds14

About 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine

4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine (PubChem CID 101387384) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
PubChem CID101387384
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
SMILESCOC(CCCN[C@H](C)c1ccccc1)(CCCN[C@H](C)c1ccccc1)OC
InChIInChI=1S/C25H38N2O2/c1-21(23-13-7-5-8-14-23)26-19-11-17-25(28-3,29-4)18-12-20-27-22(2)24-15-9-6-10-16-24/h5-10,13-16,21-22,26-27H,11-12,17-20H2,1-4H3/t21-,22-/m1/s1
InChIKeyQLYUMOASMVFQOW-FGZHOGPDSA-N
XLogP5.24
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine 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'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
2,2-dimethyl-5-(1-phenylethylamino)pentan-1-ol
CID 111522029
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
2-methyl-4-[[(1S)-1-phenylethyl]amino]butan-2-ol
CID 10889092
4-(3-methoxyphenoxy)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 2184702
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209430
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
The IUPAC name of 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine (CID 101387384) is 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine.
What is the SMILES notation for 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
The canonical SMILES for 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine is COC(CCCN[C@H](C)c1ccccc1)(CCCN[C@H](C)c1ccccc1)OC.
What is the InChIKey of 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
The InChIKey is QLYUMOASMVFQOW-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-21(23-13-7-5-8-14-23)26-19-11-17-25(28-3,29-4)18-12-20-27-22(2)24-15-9-6-10-16-24/h5-10,13-16,21-22,26-27H,11-12,17-20H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine has a molecular weight of 398.59 g/mol, XLogP of 5.24, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine is sourced from PubChem (CID 101387384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).