methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate

C21H29N3O3 — CID 161013961

IUPACmethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIInChI=1S/C21H29N3O3/c1-14(2)12-21(4,22)13-27-18-7-6-16(10-15(18)3)17-8-9-23-19(11-17)24-20(25)26-5/h6-11,14H,12-13,22H2,1-5H3,(H,23,24,25)/t21-/m0/s1
InChIKeyTXMDTZHAXIIOSY-NRFANRHFSA-N
MW371.48 g/mol
LogP4.38
Rot. Bonds7

About methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate (PubChem CID 161013961) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate
PubChem CID161013961
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIInChI=1S/C21H29N3O3/c1-14(2)12-21(4,22)13-27-18-7-6-16(10-15(18)3)17-8-9-23-19(11-17)24-20(25)26-5/h6-11,14H,12-13,22H2,1-5H3,(H,23,24,25)/t21-/m0/s1
InChIKeyTXMDTZHAXIIOSY-NRFANRHFSA-N
XLogP4.38
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate 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

3-[3-(Benzyloxy)pyridin-2-yl]-1-phenylurea
CID 3663276
[({4-[4-(Propan-2-Yloxy)phenyl]pyridin-2-Yl}amino)methanediyl]bis(Phosphonic Acid)
CID 54674305
2-Pyridinamine, 4-(4-methoxyphenyl)-
CID 82397500
US10155760, Example 23
CID 118419711
US10155760, Example 6
CID 118419763
US10155760, Example 45
CID 118419778
US10155760, Example 3
CID 118419786
US10155760, Example 19
CID 118419969
US10155760, Example 21
CID 118420000
US10155760, Example 2
CID 118420021
US10155760, Example 12
CID 118420154
US10155760, Example 43
CID 118420203

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate (CID 161013961) is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate?
The InChIKey is TXMDTZHAXIIOSY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)12-21(4,22)13-27-18-7-6-16(10-15(18)3)17-8-9-23-19(11-17)24-20(25)26-5/h6-11,14H,12-13,22H2,1-5H3,(H,23,24,25)/t21-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 161013961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).