N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

C18H24ClN3O2 — CID 86802689

IUPACN-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(C(=O)C2CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-13(14-5-7-16(19)8-6-14)20-18(24)22-10-2-9-21(11-12-22)17(23)15-3-4-15/h5-8,13,15H,2-4,9-12H2,1H3,(H,20,24)
InChIKeyPXVDNUGODDIWPJ-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.05
Rot. Bonds3

About N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 86802689) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
PubChem CID86802689
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(C(=O)C2CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-13(14-5-7-16(19)8-6-14)20-18(24)22-10-2-9-21(11-12-22)17(23)15-3-4-15/h5-8,13,15H,2-4,9-12H2,1H3,(H,20,24)
InChIKeyPXVDNUGODDIWPJ-UHFFFAOYSA-N
XLogP3.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropanecarbonyl)-N-[(1S)-1-pyridin-4-ylethyl]-1,4-diazepane-1-carboxamide
CID 99596800
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353
N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99827132
4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621
N-[1-(4-bromophenyl)ethyl]pyrrolidine-1-carboxamide
CID 75833905
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
4-(pyrrolidine-1-carbonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
CID 87000226
4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 99626790
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 87008083
4-(cyclopropanecarbonyl)-N-[cyclopropyl(phenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86802695
N-[1-(4-chlorophenyl)ethyl]-3-imidazol-1-ylpiperidine-1-carboxamide
CID 166192757

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (CID 86802689) is N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(C(=O)C2CC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is PXVDNUGODDIWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-13(14-5-7-16(19)8-6-14)20-18(24)22-10-2-9-21(11-12-22)17(23)15-3-4-15/h5-8,13,15H,2-4,9-12H2,1H3,(H,20,24).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86802689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).