N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide

C24H38ClN3O3 — CID 93019489

IUPACN-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCN(C)c1ccc(NC(=O)CCCCl)cc1CN(C[C@@H]1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C24H38ClN3O3/c1-24(2,3)15-23(30)28(17-20-8-7-13-31-20)16-18-14-19(10-11-21(18)27(4)5)26-22(29)9-6-12-25/h10-11,14,20H,6-9,12-13,15-17H2,1-5H3,(H,26,29)/t20-/m0/s1
InChIKeyLSXCNRKEEUHDIH-FQEVSTJZSA-N
MW452.04 g/mol
LogP4.65
Rot. Bonds10

About N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide

N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide (PubChem CID 93019489) has the molecular formula C24H38ClN3O3 and a molecular weight of 452.04 g/mol. Its IUPAC name is N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
PubChem CID93019489
Molecular FormulaC24H38ClN3O3
Molecular Weight452.04 g/mol
Exact Mass451.26
IUPAC NameN-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCN(C)c1ccc(NC(=O)CCCCl)cc1CN(C[C@@H]1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C24H38ClN3O3/c1-24(2,3)15-23(30)28(17-20-8-7-13-31-20)16-18-14-19(10-11-21(18)27(4)5)26-22(29)9-6-12-25/h10-11,14,20H,6-9,12-13,15-17H2,1-5H3,(H,26,29)/t20-/m0/s1
InChIKeyLSXCNRKEEUHDIH-FQEVSTJZSA-N
XLogP4.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.04
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019490
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
CID 93019493
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019498
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
CID 42882344
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-[[2-(dimethylamino)-5-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019555
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93128857
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128767
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138386
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide (CID 93019489) is N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide is CN(C)c1ccc(NC(=O)CCCCl)cc1CN(C[C@@H]1CCCO1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The InChIKey is LSXCNRKEEUHDIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H38ClN3O3/c1-24(2,3)15-23(30)28(17-20-8-7-13-31-20)16-18-14-19(10-11-21(18)27(4)5)26-22(29)9-6-12-25/h10-11,14,20H,6-9,12-13,15-17H2,1-5H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide has a molecular weight of 452.04 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 93019489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).