(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol

C18H30N2O — CID 99978630

IUPAC(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
SMILESCC(C)CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C18H30N2O/c1-16(2)7-6-10-19-11-12-20(15-18(21)14-19)13-17-8-4-3-5-9-17/h3-5,8-9,16,18,21H,6-7,10-15H2,1-2H3/t18-/m0/s1
InChIKeyDQGPHJQYJAUJOV-SFHVURJKSA-N
MW290.45 g/mol
LogP2.60
Rot. Bonds6

About (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol

(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol (PubChem CID 99978630) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
PubChem CID99978630
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
SMILESCC(C)CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1
InChIInChI=1S/C18H30N2O/c1-16(2)7-6-10-19-11-12-20(15-18(21)14-19)13-17-8-4-3-5-9-17/h3-5,8-9,16,18,21H,6-7,10-15H2,1-2H3/t18-/m0/s1
InChIKeyDQGPHJQYJAUJOV-SFHVURJKSA-N
XLogP2.60
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol
CID 97277235
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 98863466
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
(3R)-1-benzylazepan-3-ol
CID 124585423
1-benzyl-3-propan-2-ylpiperidin-4-ol
CID 23003711
6-(4-benzylpiperazin-1-yl)hexan-2-amine
CID 82853260
(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
CID 100599963
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol (CID 99978630) is (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol is CC(C)CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1.
What is the InChIKey of (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol?
The InChIKey is DQGPHJQYJAUJOV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H30N2O/c1-16(2)7-6-10-19-11-12-20(15-18(21)14-19)13-17-8-4-3-5-9-17/h3-5,8-9,16,18,21H,6-7,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol?
(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol has a molecular weight of 290.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 99978630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).