N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide

C19H22ClN3O3 — CID 122563335

IUPACN-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(Cl)cccc1CNC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H22ClN3O3/c1-14-15(5-2-6-16(14)20)13-21-19(25)23-9-4-8-22(10-11-23)18(24)17-7-3-12-26-17/h2-3,5-7,12H,4,8-11,13H2,1H3,(H,21,25)
InChIKeyXVRWXZMGSZIOJV-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.30
Rot. Bonds3

About N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide

N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 122563335) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID122563335
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC NameN-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(Cl)cccc1CNC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H22ClN3O3/c1-14-15(5-2-6-16(14)20)13-21-19(25)23-9-4-8-22(10-11-23)18(24)17-7-3-12-26-17/h2-3,5-7,12H,4,8-11,13H2,1H3,(H,21,25)
InChIKeyXVRWXZMGSZIOJV-UHFFFAOYSA-N
XLogP3.30
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(furan-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706346
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085
azepan-1-yl(furan-2-yl)methanone
CID 5200992
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 136529148
N-[2-(2,4-dichlorophenyl)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108990328
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110807831
N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 113213456
N-[2-(2-bromophenyl)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 48964145
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 109019119
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide (CID 122563335) is N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide is Cc1c(Cl)cccc1CNC(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XVRWXZMGSZIOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-14-15(5-2-6-16(14)20)13-21-19(25)23-9-4-8-22(10-11-23)18(24)17-7-3-12-26-17/h2-3,5-7,12H,4,8-11,13H2,1H3,(H,21,25).
What are the key properties of N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide?
N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 375.86 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 122563335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).