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

C17H27ClN4O2 — CID 175352587

IUPAC[2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
SMILESCCN1CCN(c2cc(OC(N)=O)c(N)c(C(C)(C)C)c2Cl)CC1
InChIInChI=1S/C17H27ClN4O2/c1-5-21-6-8-22(9-7-21)11-10-12(24-16(20)23)15(19)13(14(11)18)17(2,3)4/h10H,5-9,19H2,1-4H3,(H2,20,23)
InChIKeyOWAISLRICKEVNU-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.82
Rot. Bonds3

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

[2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate (PubChem CID 175352587) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate.

Molecular Properties

Compound Name[2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
PubChem CID175352587
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name[2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
SMILESCCN1CCN(c2cc(OC(N)=O)c(N)c(C(C)(C)C)c2Cl)CC1
InChIInChI=1S/C17H27ClN4O2/c1-5-21-6-8-22(9-7-21)11-10-12(24-16(20)23)15(19)13(14(11)18)17(2,3)4/h10H,5-9,19H2,1-4H3,(H2,20,23)
InChIKeyOWAISLRICKEVNU-UHFFFAOYSA-N
XLogP2.82
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
The IUPAC name of [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate (CID 175352587) is [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate.
What is the SMILES notation for [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
The canonical SMILES for [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate is CCN1CCN(c2cc(OC(N)=O)c(N)c(C(C)(C)C)c2Cl)CC1.
What is the InChIKey of [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
The InChIKey is OWAISLRICKEVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2/c1-5-21-6-8-22(9-7-21)11-10-12(24-16(20)23)15(19)13(14(11)18)17(2,3)4/h10H,5-9,19H2,1-4H3,(H2,20,23).
What are the key properties of [2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate?
[2-amino-3-tert-butyl-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate has a molecular weight of 354.88 g/mol, XLogP of 2.82, 3 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-4-chloro-5-(4-ethylpiperazin-1-yl)phenyl] carbamate is sourced from PubChem (CID 175352587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).