benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate

C23H25N3O4 — CID 71453047

IUPACbenzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate
SMILESC=CC(=O)NC1CCN(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-2-21(27)24-20-12-14-26(15-13-20)22(28)18-8-10-19(11-9-18)25-23(29)30-16-17-6-4-3-5-7-17/h2-11,20H,1,12-16H2,(H,24,27)(H,25,29)
InChIKeyISDIXWPSLJUSDH-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.34
Rot. Bonds6

About benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate

benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 71453047) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate
PubChem CID71453047
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namebenzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate
SMILESC=CC(=O)NC1CCN(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-2-21(27)24-20-12-14-26(15-13-20)22(28)18-8-10-19(11-9-18)25-23(29)30-16-17-6-4-3-5-7-17/h2-11,20H,1,12-16H2,(H,24,27)(H,25,29)
InChIKeyISDIXWPSLJUSDH-UHFFFAOYSA-N
XLogP3.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate (CID 71453047) is benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate is C=CC(=O)NC1CCN(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate?
The InChIKey is ISDIXWPSLJUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-21(27)24-20-12-14-26(15-13-20)22(28)18-8-10-19(11-9-18)25-23(29)30-16-17-6-4-3-5-7-17/h2-11,20H,1,12-16H2,(H,24,27)(H,25,29).
What are the key properties of benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate?
benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(prop-2-enoylamino)piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 71453047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).