N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

C27H29ClN2O3 — CID 22137458

IUPACN-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)N(Cc2ccc(O)cc2Cl)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C27H29ClN2O3/c1-20-5-4-6-21(17-20)27(32)30(19-22-7-10-24(31)18-26(22)28)23-8-11-25(12-9-23)33-16-15-29-13-2-3-14-29/h4-12,17-18,31H,2-3,13-16,19H2,1H3
InChIKeyQWTADJVCSXRKSU-UHFFFAOYSA-N
MW464.99 g/mol
LogP5.68
Rot. Bonds8

About N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide (PubChem CID 22137458) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
PubChem CID22137458
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC NameN-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)N(Cc2ccc(O)cc2Cl)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C27H29ClN2O3/c1-20-5-4-6-21(17-20)27(32)30(19-22-7-10-24(31)18-26(22)28)23-8-11-25(12-9-23)33-16-15-29-13-2-3-14-29/h4-12,17-18,31H,2-3,13-16,19H2,1H3
InChIKeyQWTADJVCSXRKSU-UHFFFAOYSA-N
XLogP5.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10437274
4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 22137450
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182670
1-[2-[4-[(2,6-dichlorophenyl)methoxy]phenoxy]ethyl]pyrrolidine
CID 18678156
N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137427
4-chloro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137465
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
2-chloro-N-[(4-hydroxy-3-methylphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137396
N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137331
N,4-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]quinoline-6-carboxamide
CID 154757536
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10026885

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The IUPAC name of N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide (CID 22137458) is N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide.
What is the SMILES notation for N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The canonical SMILES for N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide is Cc1cccc(C(=O)N(Cc2ccc(O)cc2Cl)c2ccc(OCCN3CCCC3)cc2)c1.
What is the InChIKey of N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
The InChIKey is QWTADJVCSXRKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-20-5-4-6-21(17-20)27(32)30(19-22-7-10-24(31)18-26(22)28)23-8-11-25(12-9-23)33-16-15-29-13-2-3-14-29/h4-12,17-18,31H,2-3,13-16,19H2,1H3.
What are the key properties of N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide?
N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide has a molecular weight of 464.99 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide is sourced from PubChem (CID 22137458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).