[2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate

C16H26N4O2 — CID 172781920

IUPAC[2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate
SMILESCN1CCN(c2cc(OC(N)=O)c(N)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)12-9-11(20-7-5-19(4)6-8-20)10-13(14(12)17)22-15(18)21/h9-10H,5-8,17H2,1-4H3,(H2,18,21)
InChIKeyOJIWHOJJHMUGIP-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.78
Rot. Bonds2

About [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate

[2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate (PubChem CID 172781920) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate.

Molecular Properties

Compound Name[2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate
PubChem CID172781920
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate
SMILESCN1CCN(c2cc(OC(N)=O)c(N)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)12-9-11(20-7-5-19(4)6-8-20)10-13(14(12)17)22-15(18)21/h9-10H,5-8,17H2,1-4H3,(H2,18,21)
InChIKeyOJIWHOJJHMUGIP-UHFFFAOYSA-N
XLogP1.78
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] 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

[2-amino-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl] carbamate
CID 175146069
[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate
CID 156540244
[2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
CID 175352587
1-(4-tert-butyl-3-ethoxyphenyl)-4-methylpiperazine
CID 90381204
(2-amino-5-piperidin-1-ylphenyl) carbamate
CID 175107647
2-ethyl-6-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 83714543
1-[2-amino-4-(4-methylpiperazin-1-yl)phenoxy]-2-methylpropan-2-ol
CID 171062830
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate
CID 66869312
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate?
The IUPAC name of [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate (CID 172781920) is [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate.
What is the SMILES notation for [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate?
The canonical SMILES for [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate is CN1CCN(c2cc(OC(N)=O)c(N)c(C(C)(C)C)c2)CC1.
What is the InChIKey of [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate?
The InChIKey is OJIWHOJJHMUGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)12-9-11(20-7-5-19(4)6-8-20)10-13(14(12)17)22-15(18)21/h9-10H,5-8,17H2,1-4H3,(H2,18,21).
What are the key properties of [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate?
[2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate has a molecular weight of 306.41 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate is sourced from PubChem (CID 172781920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).