butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate

C17H31N3O4 — CID 142750513

IUPACbutyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
SMILESC=CC(=O)N(CCCCCCN)C(=O)CCNC(=O)OCCCC
InChIInChI=1S/C17H31N3O4/c1-3-5-14-24-17(23)19-12-10-16(22)20(15(21)4-2)13-9-7-6-8-11-18/h4H,2-3,5-14,18H2,1H3,(H,19,23)
InChIKeyAVYZHDFFMUEXLU-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.96
Rot. Bonds13

About butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate

butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate (PubChem CID 142750513) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebutyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
PubChem CID142750513
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Namebutyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
SMILESC=CC(=O)N(CCCCCCN)C(=O)CCNC(=O)OCCCC
InChIInChI=1S/C17H31N3O4/c1-3-5-14-24-17(23)19-12-10-16(22)20(15(21)4-2)13-9-7-6-8-11-18/h4H,2-3,5-14,18H2,1H3,(H,19,23)
InChIKeyAVYZHDFFMUEXLU-UHFFFAOYSA-N
XLogP1.96
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
The IUPAC name of butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate (CID 142750513) is butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate is C=CC(=O)N(CCCCCCN)C(=O)CCNC(=O)OCCCC.
What is the InChIKey of butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
The InChIKey is AVYZHDFFMUEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-3-5-14-24-17(23)19-12-10-16(22)20(15(21)4-2)13-9-7-6-8-11-18/h4H,2-3,5-14,18H2,1H3,(H,19,23).
What are the key properties of butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate?
butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 1.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 142750513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).