4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide

C27H37N3O3 — CID 112767398

IUPAC4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCOc1cccc(C(CNC(=O)C(C)NC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)c1
InChIInChI=1S/C27H37N3O3/c1-19(29-26(32)20-11-13-22(14-12-20)27(2,3)4)25(31)28-18-24(30-15-6-7-16-30)21-9-8-10-23(17-21)33-5/h8-14,17,19,24H,6-7,15-16,18H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyGLVCIXKCNUGQNP-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.06
Rot. Bonds8

About 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 112767398) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID112767398
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCOc1cccc(C(CNC(=O)C(C)NC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)c1
InChIInChI=1S/C27H37N3O3/c1-19(29-26(32)20-11-13-22(14-12-20)27(2,3)4)25(31)28-18-24(30-15-6-7-16-30)21-9-8-10-23(17-21)33-5/h8-14,17,19,24H,6-7,15-16,18H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyGLVCIXKCNUGQNP-UHFFFAOYSA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 112789965
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
tert-butyl N-[4-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]phenyl]carbamate
CID 17484140
4-(difluoromethoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005704
(2S)-2-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
CID 119832228
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
(2R)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-pyrazol-1-ylpropanamide
CID 94036059
N-[2-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-4-phenoxybenzamide
CID 27769915
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrazol-1-ylbenzamide
CID 78803328

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide (CID 112767398) is 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide is COc1cccc(C(CNC(=O)C(C)NC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)c1.
What is the InChIKey of 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is GLVCIXKCNUGQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-19(29-26(32)20-11-13-22(14-12-20)27(2,3)4)25(31)28-18-24(30-15-6-7-16-30)21-9-8-10-23(17-21)33-5/h8-14,17,19,24H,6-7,15-16,18H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 451.61 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 112767398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).