4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone

C48H52N4O5 — CID 157385252

IUPAC4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
SMILESN#CC1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)C1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/2C18H19NO2.C12H14N2O/c2*20-18(16-9-5-2-6-10-16)17-14-19(11-12-21-17)13-15-7-3-1-4-8-15;13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h2*1-10,17H,11-14H2;1-5,12H,6-7,9-10H2/t17-;;/m0../s1
InChIKeyBLIYEQCHNQOMTB-RMRYJAPISA-N
MW764.97 g/mol
LogP6.95
Rot. Bonds10

About 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone

4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone (PubChem CID 157385252) has the molecular formula C48H52N4O5 and a molecular weight of 764.97 g/mol. Its IUPAC name is 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
PubChem CID157385252
Molecular FormulaC48H52N4O5
Molecular Weight764.97 g/mol
Exact Mass764.39
IUPAC Name4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
SMILESN#CC1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)C1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/2C18H19NO2.C12H14N2O/c2*20-18(16-9-5-2-6-10-16)17-14-19(11-12-21-17)13-15-7-3-1-4-8-15;13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h2*1-10,17H,11-14H2;1-5,12H,6-7,9-10H2/t17-;;/m0../s1
InChIKeyBLIYEQCHNQOMTB-RMRYJAPISA-N
XLogP6.95
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 159254937
CID 159254937
[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 158902777
2-[4-[(2-cyanomorpholin-4-yl)methyl]phenyl]acetohydrazide
CID 105352027
4-(2-phenylethyl)morpholine-2-carbonitrile
CID 79674801
(2R)-4-benzyl-N-[(1R)-1-cyano-2-methylpropyl]morpholine-2-carboxamide
CID 97216021
6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid
CID 106904230
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 79674635
2-[[(2S)-4-benzylmorpholine-2-carbonyl]-methylamino]acetic acid
CID 124589089
4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid
CID 124703916
(2S)-4-benzyl-N'-hydroxymorpholine-2-carboximidamide
CID 51530238

Frequently Asked Questions

What is the IUPAC name of 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone?
The IUPAC name of 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone (CID 157385252) is 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone.
What is the SMILES notation for 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone?
The canonical SMILES for 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone is N#CC1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)C1CN(Cc2ccccc2)CCO1.O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)CCO1.
What is the InChIKey of 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone?
The InChIKey is BLIYEQCHNQOMTB-RMRYJAPISA-N. The full InChI is InChI=1S/2C18H19NO2.C12H14N2O/c2*20-18(16-9-5-2-6-10-16)17-14-19(11-12-21-17)13-15-7-3-1-4-8-15;13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h2*1-10,17H,11-14H2;1-5,12H,6-7,9-10H2/t17-;;/m0../s1.
What are the key properties of 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone?
4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone has a molecular weight of 764.97 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylmorpholine-2-carbonitrile;[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone is sourced from PubChem (CID 157385252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).