N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

C32H38N4O4 — CID 12052640

IUPACN-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESCOc1cc(CNc2ccccc2NC(=O)c2ccc(OCCN3CCCC3=O)cc2)ccc1CN1CCCC1
InChIInChI=1S/C32H38N4O4/c1-39-30-21-24(10-11-26(30)23-35-16-4-5-17-35)22-33-28-7-2-3-8-29(28)34-32(38)25-12-14-27(15-13-25)40-20-19-36-18-6-9-31(36)37/h2-3,7-8,10-15,21,33H,4-6,9,16-20,22-23H2,1H3,(H,34,38)
InChIKeyUFNSEQZISLXRGI-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.16
Rot. Bonds12

About N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (PubChem CID 12052640) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
PubChem CID12052640
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC NameN-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESCOc1cc(CNc2ccccc2NC(=O)c2ccc(OCCN3CCCC3=O)cc2)ccc1CN1CCCC1
InChIInChI=1S/C32H38N4O4/c1-39-30-21-24(10-11-26(30)23-35-16-4-5-17-35)22-33-28-7-2-3-8-29(28)34-32(38)25-12-14-27(15-13-25)40-20-19-36-18-6-9-31(36)37/h2-3,7-8,10-15,21,33H,4-6,9,16-20,22-23H2,1H3,(H,34,38)
InChIKeyUFNSEQZISLXRGI-UHFFFAOYSA-N
XLogP5.16
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 22986232
CID 22986232
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254
N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
CID 12052631
4-(azepan-1-ylmethyl)-N-(2-methoxyphenyl)benzamide
CID 43920267
tert-butyl N-[2-[[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001206
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55750325
N-(4-methoxyphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 25482305
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoate
CID 7438087
N-[2-(2,4-dioxo-1H-pyrimidin-6-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 139434898
2,4-dimethoxy-6-[(E)-2-[4-[2-(2-oxopiperidin-1-yl)ethoxy]phenyl]ethenyl]-N-phenylbenzamide
CID 175525308
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-methoxy-4-(pyrrolidin-1-ylmethyl)benzamide
CID 59679963

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The IUPAC name of N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (CID 12052640) is N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.
What is the SMILES notation for N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The canonical SMILES for N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is COc1cc(CNc2ccccc2NC(=O)c2ccc(OCCN3CCCC3=O)cc2)ccc1CN1CCCC1.
What is the InChIKey of N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The InChIKey is UFNSEQZISLXRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-39-30-21-24(10-11-26(30)23-35-16-4-5-17-35)22-33-28-7-2-3-8-29(28)34-32(38)25-12-14-27(15-13-25)40-20-19-36-18-6-9-31(36)37/h2-3,7-8,10-15,21,33H,4-6,9,16-20,22-23H2,1H3,(H,34,38).
What are the key properties of N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide has a molecular weight of 542.68 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 12052640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).