[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone

C18H29N3O — CID 122132437

IUPAC[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C18H29N3O/c1-19-10-5-9-17(19)18(22)21-12-6-11-20(13-14-21)15-16-7-3-2-4-8-16/h5,9-10,16H,2-4,6-8,11-15H2,1H3
InChIKeyIFAVNTDQNKGILI-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.75
Rot. Bonds3

About [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone

[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 122132437) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID122132437
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C18H29N3O/c1-19-10-5-9-17(19)18(22)21-12-6-11-20(13-14-21)15-16-7-3-2-4-8-16/h5,9-10,16H,2-4,6-8,11-15H2,1H3
InChIKeyIFAVNTDQNKGILI-UHFFFAOYSA-N
XLogP2.75
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95750139
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 91945394
(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119946751
[4-(fluoromethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126791630
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 63250656
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-quinoxalin-2-ylmethanone
CID 47067486
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464
ethyl 3-[(3S)-1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]propanoate
CID 97240405
3-cyclohexyl-1-(1-methylpyrrol-2-yl)propan-1-one
CID 163213475
(1-methylpyrrol-2-yl)-[(6S)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462807

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 122132437) is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is IFAVNTDQNKGILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-19-10-5-9-17(19)18(22)21-12-6-11-20(13-14-21)15-16-7-3-2-4-8-16/h5,9-10,16H,2-4,6-8,11-15H2,1H3.
What are the key properties of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone?
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 303.45 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 122132437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).