N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide

C17H25N3O2 — CID 134160951

IUPACN-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C17H25N3O2/c21-17(18-13-15-5-2-1-3-6-15)20-9-4-8-19(10-11-20)16-7-12-22-14-16/h1-3,5-6,16H,4,7-14H2,(H,18,21)
InChIKeyHLQVXVVCPHCHGX-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.69
Rot. Bonds3

About N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide

N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide (PubChem CID 134160951) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide
PubChem CID134160951
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C17H25N3O2/c21-17(18-13-15-5-2-1-3-6-15)20-9-4-8-19(10-11-20)16-7-12-22-14-16/h1-3,5-6,16H,4,7-14H2,(H,18,21)
InChIKeyHLQVXVVCPHCHGX-UHFFFAOYSA-N
XLogP1.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71192982
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N-benzylazonane-1-carboxamide
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N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
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4-cyclopentyl-N-[(4-methylphenyl)methyl]-1,4-diazepane-1-carboxamide;formic acid
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N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
CID 110811324
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane
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4-cyclohexyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113104600
N-benzyl-4-(2-morpholin-4-ylacetyl)piperazine-1-carboxamide
CID 24664690
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CID 103713688

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide (CID 134160951) is N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide is O=C(NCc1ccccc1)N1CCCN(C2CCOC2)CC1.
What is the InChIKey of N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is HLQVXVVCPHCHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c21-17(18-13-15-5-2-1-3-6-15)20-9-4-8-19(10-11-20)16-7-12-22-14-16/h1-3,5-6,16H,4,7-14H2,(H,18,21).
What are the key properties of N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide?
N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 134160951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).