tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate

C24H39N3O4 — CID 97079456

IUPACtert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate
SMILESCOc1ccc(CN[C@@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N
InChIInChI=1S/C24H39N3O4/c1-18(2)15-24(6,17-26-22(28)31-23(3,4)5)27-16-19-10-11-20(29-7)21(14-19)30-13-9-8-12-25/h10-11,14,18,27H,8-9,13,15-17H2,1-7H3,(H,26,28)/t24-/m1/s1
InChIKeyOCDQDRTYEDCPHF-XMMPIXPASA-N
MW433.59 g/mol
LogP4.80
Rot. Bonds12

About tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate

tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate (PubChem CID 97079456) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate
PubChem CID97079456
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nametert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate
SMILESCOc1ccc(CN[C@@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N
InChIInChI=1S/C24H39N3O4/c1-18(2)15-24(6,17-26-22(28)31-23(3,4)5)27-16-19-10-11-20(29-7)21(14-19)30-13-9-8-12-25/h10-11,14,18,27H,8-9,13,15-17H2,1-7H3,(H,26,28)/t24-/m1/s1
InChIKeyOCDQDRTYEDCPHF-XMMPIXPASA-N
XLogP4.80
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]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

tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
CID 10549988
tert-butyl N-[(2S)-2,4-dimethyl-2-(thiadiazol-4-ylmethylamino)pentyl]carbamate
CID 129413596
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 56823435
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]-2,4-dimethylpentyl]carbamate
CID 107252602
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
4-[2-methoxy-5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]phenoxy]butanenitrile
CID 49248820
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-N-methylmethanamine
CID 83152802
2-cyano-N-[[4-methoxy-3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20990609
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate (CID 97079456) is tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate is COc1ccc(CN[C@@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N.
What is the InChIKey of tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate?
The InChIKey is OCDQDRTYEDCPHF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H39N3O4/c1-18(2)15-24(6,17-26-22(28)31-23(3,4)5)27-16-19-10-11-20(29-7)21(14-19)30-13-9-8-12-25/h10-11,14,18,27H,8-9,13,15-17H2,1-7H3,(H,26,28)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate?
tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate has a molecular weight of 433.59 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylamino]-2,4-dimethylpentyl]carbamate is sourced from PubChem (CID 97079456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).