benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate

C22H29N3O3 — CID 19796360

IUPACbenzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate
SMILESNC(Cc1ccc(O)cc1)CN1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c23-20(15-18-7-9-21(26)10-8-18)16-24-11-4-12-25(14-13-24)22(27)28-17-19-5-2-1-3-6-19/h1-3,5-10,20,26H,4,11-17,23H2
InChIKeyFQKDDCUQYXQKDY-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.61
Rot. Bonds6

About benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate

benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate (PubChem CID 19796360) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate
PubChem CID19796360
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namebenzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate
SMILESNC(Cc1ccc(O)cc1)CN1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c23-20(15-18-7-9-21(26)10-8-18)16-24-11-4-12-25(14-13-24)22(27)28-17-19-5-2-1-3-6-19/h1-3,5-10,20,26H,4,11-17,23H2
InChIKeyFQKDDCUQYXQKDY-UHFFFAOYSA-N
XLogP2.61
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate 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

benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate
CID 86651906
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate (CID 19796360) is benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate is NC(Cc1ccc(O)cc1)CN1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FQKDDCUQYXQKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c23-20(15-18-7-9-21(26)10-8-18)16-24-11-4-12-25(14-13-24)22(27)28-17-19-5-2-1-3-6-19/h1-3,5-10,20,26H,4,11-17,23H2.
What are the key properties of benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 19796360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).