N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide

C27H40N4O2 — CID 93129484

IUPACN-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)NC(=O)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C27H40N4O2/c1-19(2)28-26(33)31(20(3)21-12-10-9-11-13-21)18-22-16-23(14-15-24(22)30(7)8)29-25(32)17-27(4,5)6/h9-16,19-20H,17-18H2,1-8H3,(H,28,33)(H,29,32)/t20-/m0/s1
InChIKeyDVRZIKOOARLMJA-FQEVSTJZSA-N
MW452.64 g/mol
LogP5.81
Rot. Bonds8

About N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide

N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 93129484) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
PubChem CID93129484
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC NameN-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)NC(=O)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C27H40N4O2/c1-19(2)28-26(33)31(20(3)21-12-10-9-11-13-21)18-22-16-23(14-15-24(22)30(7)8)29-25(32)17-27(4,5)6/h9-16,19-20H,17-18H2,1-8H3,(H,28,33)(H,29,32)/t20-/m0/s1
InChIKeyDVRZIKOOARLMJA-FQEVSTJZSA-N
XLogP5.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea
CID 42815557
N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 93019429
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42816862
3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide
CID 93019428
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817506
N-butan-2-yl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]cyclopropanecarboxamide
CID 42817209
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide
CID 42817485

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide (CID 93129484) is N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide is CC(C)NC(=O)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)[C@@H](C)c1ccccc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is DVRZIKOOARLMJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-19(2)28-26(33)31(20(3)21-12-10-9-11-13-21)18-22-16-23(14-15-24(22)30(7)8)29-25(32)17-27(4,5)6/h9-16,19-20H,17-18H2,1-8H3,(H,28,33)(H,29,32)/t20-/m0/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide?
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 452.64 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 93129484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).