4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide

C18H27N3O3 — CID 138806061

IUPAC4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)[C@H](OC)c2ccccc2)CC1
InChIInChI=1S/C18H27N3O3/c1-3-10-19-18(23)21-12-7-11-20(13-14-21)17(22)16(24-2)15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyZNUSGUULPUUGJF-MRXNPFEDSA-N
MW333.43 g/mol
LogP2.03
Rot. Bonds5

About 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide

4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 138806061) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID138806061
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)[C@H](OC)c2ccccc2)CC1
InChIInChI=1S/C18H27N3O3/c1-3-10-19-18(23)21-12-7-11-20(13-14-21)17(22)16(24-2)15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyZNUSGUULPUUGJF-MRXNPFEDSA-N
XLogP2.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-[(2S)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234927
N-ethyl-4-[(2R)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234926
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259
N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 60608156
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
3,3,3-trifluoro-1-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]propan-1-one
CID 94822095
1-[4-(1-aminopropan-2-yl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 63337963
1-(2-methoxy-2-phenylacetyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49404500
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 95577530
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone
CID 154918890

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide (CID 138806061) is 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)[C@H](OC)c2ccccc2)CC1.
What is the InChIKey of 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is ZNUSGUULPUUGJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-10-19-18(23)21-12-7-11-20(13-14-21)17(22)16(24-2)15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3,(H,19,23)/t16-/m1/s1.
What are the key properties of 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide?
4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138806061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).