tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate

C25H33N3O4 — CID 17484140

IUPACtert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate
SMILESCOc1cccc(C(CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)N2CCCC2)c1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-20-12-10-18(11-13-20)23(29)26-17-22(28-14-5-6-15-28)19-8-7-9-21(16-19)31-4/h7-13,16,22H,5-6,14-15,17H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyCXPPBZJVKWOMGP-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.61
Rot. Bonds7

About tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate (PubChem CID 17484140) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate
PubChem CID17484140
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate
SMILESCOc1cccc(C(CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)N2CCCC2)c1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-20-12-10-18(11-13-20)23(29)26-17-22(28-14-5-6-15-28)19-8-7-9-21(16-19)31-4/h7-13,16,22H,5-6,14-15,17H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyCXPPBZJVKWOMGP-UHFFFAOYSA-N
XLogP4.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate
CID 46446884
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
4-(difluoromethoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005704
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrazol-1-ylbenzamide
CID 78803328
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 112767398
4-methoxy-N-[(2R)-2-(3-methoxyphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834563
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate (CID 17484140) is tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate is COc1cccc(C(CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)N2CCCC2)c1.
What is the InChIKey of tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate?
The InChIKey is CXPPBZJVKWOMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-20-12-10-18(11-13-20)23(29)26-17-22(28-14-5-6-15-28)19-8-7-9-21(16-19)31-4/h7-13,16,22H,5-6,14-15,17H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 17484140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).