N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

C24H31N3O3 — CID 45237602

IUPACN-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCOc1ccc(CC(C)NCc2cc(NC(C)=O)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C24H31N3O3/c1-17(12-19-6-8-23(30-3)9-7-19)25-16-20-13-21(15-22(14-20)26-18(2)28)24(29)27-10-4-5-11-27/h6-9,13-15,17,25H,4-5,10-12,16H2,1-3H3,(H,26,28)
InChIKeyBGVBNGQOIGHKGO-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.61
Rot. Bonds8

About N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 45237602) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID45237602
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCOc1ccc(CC(C)NCc2cc(NC(C)=O)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C24H31N3O3/c1-17(12-19-6-8-23(30-3)9-7-19)25-16-20-13-21(15-22(14-20)26-18(2)28)24(29)27-10-4-5-11-27/h6-9,13-15,17,25H,4-5,10-12,16H2,1-3H3,(H,26,28)
InChIKeyBGVBNGQOIGHKGO-UHFFFAOYSA-N
XLogP3.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 45237602) is N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide is COc1ccc(CC(C)NCc2cc(NC(C)=O)cc(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is BGVBNGQOIGHKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(12-19-6-8-23(30-3)9-7-19)25-16-20-13-21(15-22(14-20)26-18(2)28)24(29)27-10-4-5-11-27/h6-9,13-15,17,25H,4-5,10-12,16H2,1-3H3,(H,26,28).
What are the key properties of N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?
N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 409.53 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]-5-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 45237602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).