N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide

C30H34ClN3O4 — CID 90912500

IUPACN-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide
SMILESCC(C)N(C)c1ccc(NC(=O)CC(=O)c2cccc(-c3ccnc(COC4CCCCO4)c3)c2)cc1Cl
InChIInChI=1S/C30H34ClN3O4/c1-20(2)34(3)27-11-10-24(17-26(27)31)33-29(36)18-28(35)23-8-6-7-21(15-23)22-12-13-32-25(16-22)19-38-30-9-4-5-14-37-30/h6-8,10-13,15-17,20,30H,4-5,9,14,18-19H2,1-3H3,(H,33,36)
InChIKeyOPEXQYOCTAZTCG-UHFFFAOYSA-N
MW536.07 g/mol
LogP6.50
Rot. Bonds10

About N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide

N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide (PubChem CID 90912500) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide
PubChem CID90912500
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC NameN-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide
SMILESCC(C)N(C)c1ccc(NC(=O)CC(=O)c2cccc(-c3ccnc(COC4CCCCO4)c3)c2)cc1Cl
InChIInChI=1S/C30H34ClN3O4/c1-20(2)34(3)27-11-10-24(17-26(27)31)33-29(36)18-28(35)23-8-6-7-21(15-23)22-12-13-32-25(16-22)19-38-30-9-4-5-14-37-30/h6-8,10-13,15-17,20,30H,4-5,9,14,18-19H2,1-3H3,(H,33,36)
InChIKeyOPEXQYOCTAZTCG-UHFFFAOYSA-N
XLogP6.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanoate
CID 69486907
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 86589425
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
CID 69489989
3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
CID 18613292
[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613172
[5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613352
3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
CID 18548803
2-chloro-4-(oxan-2-yloxymethyl)pyridine
CID 86090104
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94094576
tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86586851
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
CID 18613074

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide?
The IUPAC name of N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide (CID 90912500) is N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide.
What is the SMILES notation for N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide?
The canonical SMILES for N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide is CC(C)N(C)c1ccc(NC(=O)CC(=O)c2cccc(-c3ccnc(COC4CCCCO4)c3)c2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide?
The InChIKey is OPEXQYOCTAZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c1-20(2)34(3)27-11-10-24(17-26(27)31)33-29(36)18-28(35)23-8-6-7-21(15-23)22-12-13-32-25(16-22)19-38-30-9-4-5-14-37-30/h6-8,10-13,15-17,20,30H,4-5,9,14,18-19H2,1-3H3,(H,33,36).
What are the key properties of N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide?
N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide has a molecular weight of 536.07 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[methyl(propan-2-yl)amino]phenyl]-3-[3-[2-(oxan-2-yloxymethyl)-4-pyridinyl]phenyl]-3-oxopropanamide is sourced from PubChem (CID 90912500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).