[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone

C20H30N2O2 — CID 56872667

IUPAC[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)ccc1O
InChIInChI=1S/C20H30N2O2/c1-14(2)18-13-22(10-4-9-21(18)12-16-5-6-16)20(24)17-7-8-19(23)15(3)11-17/h7-8,11,14,16,18,23H,4-6,9-10,12-13H2,1-3H3
InChIKeyAWKJDOOUYWPOKM-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.28
Rot. Bonds4

About [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone

[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone (PubChem CID 56872667) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
PubChem CID56872667
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)ccc1O
InChIInChI=1S/C20H30N2O2/c1-14(2)18-13-22(10-4-9-21(18)12-16-5-6-16)20(24)17-7-8-19(23)15(3)11-17/h7-8,11,14,16,18,23H,4-6,9-10,12-13H2,1-3H3
InChIKeyAWKJDOOUYWPOKM-UHFFFAOYSA-N
XLogP3.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 56871206
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 95555767
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone (CID 56872667) is [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)ccc1O.
What is the InChIKey of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The InChIKey is AWKJDOOUYWPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-14(2)18-13-22(10-4-9-21(18)12-16-5-6-16)20(24)17-7-8-19(23)15(3)11-17/h7-8,11,14,16,18,23H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone has a molecular weight of 330.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 56872667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).