N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

C20H32N4O — CID 122565554

IUPACN-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(N2CCCN(C(=O)NC(C)C3CCCCC3)CC2)ccn1
InChIInChI=1S/C20H32N4O/c1-16-15-19(9-10-21-16)23-11-6-12-24(14-13-23)20(25)22-17(2)18-7-4-3-5-8-18/h9-10,15,17-18H,3-8,11-14H2,1-2H3,(H,22,25)
InChIKeyBGRLBFSLYMDGBH-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.58
Rot. Bonds3

About N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 122565554) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID122565554
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(N2CCCN(C(=O)NC(C)C3CCCCC3)CC2)ccn1
InChIInChI=1S/C20H32N4O/c1-16-15-19(9-10-21-16)23-11-6-12-24(14-13-23)20(25)22-17(2)18-7-4-3-5-8-18/h9-10,15,17-18H,3-8,11-14H2,1-2H3,(H,22,25)
InChIKeyBGRLBFSLYMDGBH-UHFFFAOYSA-N
XLogP3.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 131899446
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119058491
[(2R)-1-methylazepan-2-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97189052
4-(3-chlorophenyl)-N-[(1S)-1-cyclopropylethyl]piperazine-1-carboxamide
CID 41355861
4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
CID 30876977
1-methyl-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70725845
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871
N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 91785147
3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 70710470
2-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]propanamide
CID 139934483
[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
CID 138809548
N-[(1S)-1-cyclohexylethyl]-2-[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxamide
CID 132516828

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (CID 122565554) is N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is Cc1cc(N2CCCN(C(=O)NC(C)C3CCCCC3)CC2)ccn1.
What is the InChIKey of N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is BGRLBFSLYMDGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-16-15-19(9-10-21-16)23-11-6-12-24(14-13-23)20(25)22-17(2)18-7-4-3-5-8-18/h9-10,15,17-18H,3-8,11-14H2,1-2H3,(H,22,25).
What are the key properties of N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 122565554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).