1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

C20H27N3 — CID 95718209

IUPAC1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESC[C@@H](CN1CCCN(Cc2cccnc2)CC1)c1ccccc1
InChIInChI=1S/C20H27N3/c1-18(20-8-3-2-4-9-20)16-22-11-6-12-23(14-13-22)17-19-7-5-10-21-15-19/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3/t18-/m0/s1
InChIKeyWZFQBRUEOPOGLR-SFHVURJKSA-N
MW309.46 g/mol
LogP3.39
Rot. Bonds5

About 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (PubChem CID 95718209) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
PubChem CID95718209
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESC[C@@H](CN1CCCN(Cc2cccnc2)CC1)c1ccccc1
InChIInChI=1S/C20H27N3/c1-18(20-8-3-2-4-9-20)16-22-11-6-12-23(14-13-22)17-19-7-5-10-21-15-19/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3/t18-/m0/s1
InChIKeyWZFQBRUEOPOGLR-SFHVURJKSA-N
XLogP3.39
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
N-propan-2-yl-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]pyrimidin-2-amine
CID 77096467
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
3-[[4-[2-[(1R)-1-phenylethyl]imidazol-1-yl]piperidin-1-yl]methyl]pyridine
CID 95552633
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 24761240
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
(1R)-2-[(2R)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-phenylethanol
CID 95336645
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (CID 95718209) is 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is C[C@@H](CN1CCCN(Cc2cccnc2)CC1)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The InChIKey is WZFQBRUEOPOGLR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3/c1-18(20-8-3-2-4-9-20)16-22-11-6-12-23(14-13-22)17-19-7-5-10-21-15-19/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane has a molecular weight of 309.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 95718209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).