N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide

C24H30ClN3O2 — CID 42815713

IUPACN-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1cccc(Cl)c1)CC1CC(c2ccc(N(C)C)cc2)=NO1
InChIInChI=1S/C24H30ClN3O2/c1-17(2)12-24(29)28(15-18-6-5-7-20(25)13-18)16-22-14-23(26-30-22)19-8-10-21(11-9-19)27(3)4/h5-11,13,17,22H,12,14-16H2,1-4H3
InChIKeyLBJQULZGROKHOK-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.97
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide

N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide (PubChem CID 42815713) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
PubChem CID42815713
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1cccc(Cl)c1)CC1CC(c2ccc(N(C)C)cc2)=NO1
InChIInChI=1S/C24H30ClN3O2/c1-17(2)12-24(29)28(15-18-6-5-7-20(25)13-18)16-22-14-23(26-30-22)19-8-10-21(11-9-19)27(3)4/h5-11,13,17,22H,12,14-16H2,1-4H3
InChIKeyLBJQULZGROKHOK-UHFFFAOYSA-N
XLogP4.97
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
CID 93143714
N-[(3-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42815757
3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307185
N-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 93307744
N-[(3-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 42816747
N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93308034
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 42815695
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]-2-methylpropanamide
CID 46137717
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307868
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93307007
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177306
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 83279976

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide (CID 42815713) is N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide is CC(C)CC(=O)N(Cc1cccc(Cl)c1)CC1CC(c2ccc(N(C)C)cc2)=NO1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide?
The InChIKey is LBJQULZGROKHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-17(2)12-24(29)28(15-18-6-5-7-20(25)13-18)16-22-14-23(26-30-22)19-8-10-21(11-9-19)27(3)4/h5-11,13,17,22H,12,14-16H2,1-4H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide?
N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide has a molecular weight of 427.98 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 42815713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).