2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide

C25H30N4O3 — CID 69310623

IUPAC2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(OC)c(CC(=O)Nc2cc(C3(C(=O)N4CCCC4)CC3)ccc2C)c1
InChIInChI=1S/C25H30N4O3/c1-16-5-7-19(25(9-10-25)24(31)29-11-3-4-12-29)15-20(16)28-22(30)14-18-13-17(23(26)27)6-8-21(18)32-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H3,26,27)(H,28,30)
InChIKeyPOHNABYHTDESHI-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.12
Rot. Bonds7

About 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide

2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide (PubChem CID 69310623) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide
PubChem CID69310623
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(OC)c(CC(=O)Nc2cc(C3(C(=O)N4CCCC4)CC3)ccc2C)c1
InChIInChI=1S/C25H30N4O3/c1-16-5-7-19(25(9-10-25)24(31)29-11-3-4-12-29)15-20(16)28-22(30)14-18-13-17(23(26)27)6-8-21(18)32-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H3,26,27)(H,28,30)
InChIKeyPOHNABYHTDESHI-UHFFFAOYSA-N
XLogP3.12
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide (CID 69310623) is 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide is [H]/N=C(\N)c1ccc(OC)c(CC(=O)Nc2cc(C3(C(=O)N4CCCC4)CC3)ccc2C)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
The InChIKey is POHNABYHTDESHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16-5-7-19(25(9-10-25)24(31)29-11-3-4-12-29)15-20(16)28-22(30)14-18-13-17(23(26)27)6-8-21(18)32-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H3,26,27)(H,28,30).
What are the key properties of 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 69310623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).