4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol

C19H30N2O — CID 95435667

IUPAC4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
SMILESCC(C)[C@H]1CN(Cc2ccc(O)cc2)CCCN1CC1CC1
InChIInChI=1S/C19H30N2O/c1-15(2)19-14-20(12-16-6-8-18(22)9-7-16)10-3-11-21(19)13-17-4-5-17/h6-9,15,17,19,22H,3-5,10-14H2,1-2H3/t19-/m1/s1
InChIKeyHIOQGSURXQLKGY-LJQANCHMSA-N
MW302.46 g/mol
LogP3.33
Rot. Bonds5

About 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol

4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol (PubChem CID 95435667) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
PubChem CID95435667
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
SMILESCC(C)[C@H]1CN(Cc2ccc(O)cc2)CCCN1CC1CC1
InChIInChI=1S/C19H30N2O/c1-15(2)19-14-20(12-16-6-8-18(22)9-7-16)10-3-11-21(19)13-17-4-5-17/h6-9,15,17,19,22H,3-5,10-14H2,1-2H3/t19-/m1/s1
InChIKeyHIOQGSURXQLKGY-LJQANCHMSA-N
XLogP3.33
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol with MolForge

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Related Compounds

4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid
CID 56865663
2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 56873895
(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95549429
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane
CID 98770542
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80691743
4-[[2-(1-aminoethyl)piperidin-1-yl]methyl]phenol
CID 63254190
2-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methoxy-1H-pyridin-4-one
CID 95552651
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
[(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]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol?
The IUPAC name of 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol (CID 95435667) is 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol?
The canonical SMILES for 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol is CC(C)[C@H]1CN(Cc2ccc(O)cc2)CCCN1CC1CC1.
What is the InChIKey of 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol?
The InChIKey is HIOQGSURXQLKGY-LJQANCHMSA-N. The full InChI is InChI=1S/C19H30N2O/c1-15(2)19-14-20(12-16-6-8-18(22)9-7-16)10-3-11-21(19)13-17-4-5-17/h6-9,15,17,19,22H,3-5,10-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol?
4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol has a molecular weight of 302.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol is sourced from PubChem (CID 95435667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).