N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide

C19H27N3O4 — CID 38265207

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)N1CCCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C19H27N3O4/c23-19(20-12-15-4-5-17-18(11-15)26-14-25-17)22-7-2-6-21(8-9-22)13-16-3-1-10-24-16/h4-5,11,16H,1-3,6-10,12-14H2,(H,20,23)/t16-/m0/s1
InChIKeySLVRYRVBHWZMFW-INIZCTEOSA-N
MW361.44 g/mol
LogP1.81
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 38265207) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID38265207
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)N1CCCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C19H27N3O4/c23-19(20-12-15-4-5-17-18(11-15)26-14-25-17)22-7-2-6-21(8-9-22)13-16-3-1-10-24-16/h4-5,11,16H,1-3,6-10,12-14H2,(H,20,23)/t16-/m0/s1
InChIKeySLVRYRVBHWZMFW-INIZCTEOSA-N
XLogP1.81
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide 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

2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 51084434
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
N-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105421
N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262389
N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
(3R)-3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 95135179
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]triazol-4-yl]methanone
CID 26326410
N-[2-(4-chlorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 55770289
N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide (CID 38265207) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)N1CCCN(C[C@@H]2CCCO2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is SLVRYRVBHWZMFW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-19(20-12-15-4-5-17-18(11-15)26-14-25-17)22-7-2-6-21(8-9-22)13-16-3-1-10-24-16/h4-5,11,16H,1-3,6-10,12-14H2,(H,20,23)/t16-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 38265207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).