(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine

C26H38ClN3O — CID 143169843

IUPAC(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine
SMILESCC(C)C[C@@H](CN(C)C)N(Cc1cccc(CN2CCCO2)c1)Cc1ccccc1Cl
InChIInChI=1S/C26H38ClN3O/c1-21(2)15-25(20-28(3)4)29(19-24-11-5-6-12-26(24)27)17-22-9-7-10-23(16-22)18-30-13-8-14-31-30/h5-7,9-12,16,21,25H,8,13-15,17-20H2,1-4H3/t25-/m0/s1
InChIKeyQSJGVCXVEQAKLZ-VWLOTQADSA-N
MW444.06 g/mol
LogP5.46
Rot. Bonds11

About (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine

(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine (PubChem CID 143169843) has the molecular formula C26H38ClN3O and a molecular weight of 444.06 g/mol. Its IUPAC name is (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine
PubChem CID143169843
Molecular FormulaC26H38ClN3O
Molecular Weight444.06 g/mol
Exact Mass443.27
IUPAC Name(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine
SMILESCC(C)C[C@@H](CN(C)C)N(Cc1cccc(CN2CCCO2)c1)Cc1ccccc1Cl
InChIInChI=1S/C26H38ClN3O/c1-21(2)15-25(20-28(3)4)29(19-24-11-5-6-12-26(24)27)17-22-9-7-10-23(16-22)18-30-13-8-14-31-30/h5-7,9-12,16,21,25H,8,13-15,17-20H2,1-4H3/t25-/m0/s1
InChIKeyQSJGVCXVEQAKLZ-VWLOTQADSA-N
XLogP5.46
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-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

2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol
CID 66613163
ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
CID 143169792
(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine
CID 58597938
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
CID 70827313
(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine
CID 70827311
ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine
CID 143169647
(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
CID 58597984
acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine
CID 143169675
1-N-[(2-chlorophenyl)methyl]-1-N,4-dimethylpentane-1,2-diamine
CID 61416822
2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 58597867
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111294598
(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 148967175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine (CID 143169843) is (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine is CC(C)C[C@@H](CN(C)C)N(Cc1cccc(CN2CCCO2)c1)Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine?
The InChIKey is QSJGVCXVEQAKLZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H38ClN3O/c1-21(2)15-25(20-28(3)4)29(19-24-11-5-6-12-26(24)27)17-22-9-7-10-23(16-22)18-30-13-8-14-31-30/h5-7,9-12,16,21,25H,8,13-15,17-20H2,1-4H3/t25-/m0/s1.
What are the key properties of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine?
(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine has a molecular weight of 444.06 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine is sourced from PubChem (CID 143169843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).