oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate

C22H28N4O5 — CID 89412886

IUPACoxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate
SMILESCOc1cc(NC(=O)N(C)c2cccc([C@H](C)NC(=O)OC3CCOC3)c2)ccc1N
InChIInChI=1S/C22H28N4O5/c1-14(24-22(28)31-18-9-10-30-13-18)15-5-4-6-17(11-15)26(2)21(27)25-16-7-8-19(23)20(12-16)29-3/h4-8,11-12,14,18H,9-10,13,23H2,1-3H3,(H,24,28)(H,25,27)/t14-,18?/m0/s1
InChIKeyBSCYRQVXPWVJSQ-PIVQAISJSA-N
MW428.49 g/mol
LogP3.52
Rot. Bonds6

About oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate

oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate (PubChem CID 89412886) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate
PubChem CID89412886
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nameoxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate
SMILESCOc1cc(NC(=O)N(C)c2cccc([C@H](C)NC(=O)OC3CCOC3)c2)ccc1N
InChIInChI=1S/C22H28N4O5/c1-14(24-22(28)31-18-9-10-30-13-18)15-5-4-6-17(11-15)26(2)21(27)25-16-7-8-19(23)20(12-16)29-3/h4-8,11-12,14,18H,9-10,13,23H2,1-3H3,(H,24,28)(H,25,27)/t14-,18?/m0/s1
InChIKeyBSCYRQVXPWVJSQ-PIVQAISJSA-N
XLogP3.52
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate?
The IUPAC name of oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate (CID 89412886) is oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate?
The canonical SMILES for oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate is COc1cc(NC(=O)N(C)c2cccc([C@H](C)NC(=O)OC3CCOC3)c2)ccc1N.
What is the InChIKey of oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate?
The InChIKey is BSCYRQVXPWVJSQ-PIVQAISJSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-14(24-22(28)31-18-9-10-30-13-18)15-5-4-6-17(11-15)26(2)21(27)25-16-7-8-19(23)20(12-16)29-3/h4-8,11-12,14,18H,9-10,13,23H2,1-3H3,(H,24,28)(H,25,27)/t14-,18?/m0/s1.
What are the key properties of oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate?
oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 89412886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).