N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

C24H32N4O3 — CID 111686112

IUPACN-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C24H32N4O3/c1-17-6-4-9-22(12-17)31-18(2)14-26-24(25-3)27-15-19-7-5-8-21(13-19)30-16-23(29)28-20-10-11-20/h4-9,12-13,18,20H,10-11,14-16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyKRSLRZPLCWUKQC-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.78
Rot. Bonds10

About N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111686112) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111686112
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C24H32N4O3/c1-17-6-4-9-22(12-17)31-18(2)14-26-24(25-3)27-15-19-7-5-8-21(13-19)30-16-23(29)28-20-10-11-20/h4-9,12-13,18,20H,10-11,14-16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyKRSLRZPLCWUKQC-UHFFFAOYSA-N
XLogP2.78
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.78
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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Related Compounds

N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111276479
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
N-cyclopropyl-2-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111173727
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 110969366
N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111172764
N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111705064
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373
2-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111883251

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111686112) is N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is KRSLRZPLCWUKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-17-6-4-9-22(12-17)31-18(2)14-26-24(25-3)27-15-19-7-5-8-21(13-19)30-16-23(29)28-20-10-11-20/h4-9,12-13,18,20H,10-11,14-16H2,1-3H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 424.55 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111686112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).