4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide

C27H29ClN2O2 — CID 10433825

IUPAC4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
SMILESCOc1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C27H29ClN2O2/c1-32-26-18-20(4-5-24(26)19-30-16-2-3-17-30)14-15-29-27(31)23-8-6-21(7-9-23)22-10-12-25(28)13-11-22/h4-13,18H,2-3,14-17,19H2,1H3,(H,29,31)
InChIKeyXNXMRTHXJJWSOI-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.58
Rot. Bonds8

About 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide

4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide (PubChem CID 10433825) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
PubChem CID10433825
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
SMILESCOc1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C27H29ClN2O2/c1-32-26-18-20(4-5-24(26)19-30-16-2-3-17-30)14-15-29-27(31)23-8-6-21(7-9-23)22-10-12-25(28)13-11-22/h4-13,18H,2-3,14-17,19H2,1H3,(H,29,31)
InChIKeyXNXMRTHXJJWSOI-UHFFFAOYSA-N
XLogP5.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-N-(3,4-dimethoxyphenethyl)benzamide
CID 300901
Cyto2G5
CID 2802385
4-chloro-N-[4-[(2-methoxyphenyl)methylamino]-4-oxobutyl]benzamide
CID 4827357
N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide
CID 797976
4-chloro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2093192
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-ethyl-2-methoxyphenyl)piperidin-1-yl]butyl]benzamide
CID 10280738
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-phenoxybenzamide
CID 11567714
3-[(E)-2-(4-chlorophenyl)-vinyl]-N-ethyl-4-methoxy-benzamide
CID 23141492
N,N-Diethyl-4-[(3-methoxy-phenyl)-piperidin-4-ylidene-methyl]-benzamide
CID 23435898
4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
CID 44527009
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)benzamide;hydrochloride
CID 45482436
5-(3-chlorophenoxy)-N-isopropyl-2-naphthamide
CID 155214233

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide (CID 10433825) is 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide is COc1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The InChIKey is XNXMRTHXJJWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-32-26-18-20(4-5-24(26)19-30-16-2-3-17-30)14-15-29-27(31)23-8-6-21(7-9-23)22-10-12-25(28)13-11-22/h4-13,18H,2-3,14-17,19H2,1H3,(H,29,31).
What are the key properties of 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide has a molecular weight of 448.99 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 10433825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).