3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide

C21H33N3O — CID 47060175

IUPAC3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide
SMILESO=C(CCN1CCCN(CC2CCCCC2)CC1)Nc1ccccc1
InChIInChI=1S/C21H33N3O/c25-21(22-20-10-5-2-6-11-20)12-15-23-13-7-14-24(17-16-23)18-19-8-3-1-4-9-19/h2,5-6,10-11,19H,1,3-4,7-9,12-18H2,(H,22,25)
InChIKeyGNYIVXMQJLQEPB-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.60
Rot. Bonds6

About 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide

3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide (PubChem CID 47060175) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide
PubChem CID47060175
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide
SMILESO=C(CCN1CCCN(CC2CCCCC2)CC1)Nc1ccccc1
InChIInChI=1S/C21H33N3O/c25-21(22-20-10-5-2-6-11-20)12-15-23-13-7-14-24(17-16-23)18-19-8-3-1-4-9-19/h2,5-6,10-11,19H,1,3-4,7-9,12-18H2,(H,22,25)
InChIKeyGNYIVXMQJLQEPB-UHFFFAOYSA-N
XLogP3.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyclopentylpiperazin-1-yl)-N-phenylpropanamide
CID 86928095
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
3-[(3S)-3-methylpiperidin-1-yl]-N-phenylpropanamide
CID 739976
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide
CID 55864033
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
3-(3-hydroxyazetidin-1-yl)-N-phenylpropanamide
CID 63282500
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-N-phenylpropanamide
CID 115647931
N-(4-acetamidophenyl)-3-(4-benzylpiperidin-1-yl)propanamide
CID 109032583
3-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43397416
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
N-(3-aminophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 28744833
3-[(3R)-3-(methanesulfonamido)piperidin-1-yl]-N-phenylpropanamide
CID 95159240

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide?
The IUPAC name of 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide (CID 47060175) is 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide is O=C(CCN1CCCN(CC2CCCCC2)CC1)Nc1ccccc1.
What is the InChIKey of 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide?
The InChIKey is GNYIVXMQJLQEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c25-21(22-20-10-5-2-6-11-20)12-15-23-13-7-14-24(17-16-23)18-19-8-3-1-4-9-19/h2,5-6,10-11,19H,1,3-4,7-9,12-18H2,(H,22,25).
What are the key properties of 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide?
3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide has a molecular weight of 343.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 47060175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).