N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

C23H30N4O3 — CID 111276479

IUPACN-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(OCC(=O)NC2CC2)c1
InChIInChI=1S/C23H30N4O3/c1-17-6-10-20(11-7-17)29-13-12-25-23(24-2)26-15-18-4-3-5-21(14-18)30-16-22(28)27-19-8-9-19/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyMBTLRIKMWJEGKV-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.40
Rot. Bonds10

About N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111276479) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111276479
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(OCC(=O)NC2CC2)c1
InChIInChI=1S/C23H30N4O3/c1-17-6-10-20(11-7-17)29-13-12-25-23(24-2)26-15-18-4-3-5-21(14-18)30-16-22(28)27-19-8-9-19/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyMBTLRIKMWJEGKV-UHFFFAOYSA-N
XLogP2.40
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111686112
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
2-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111883251
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
N-cyclopropyl-2-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111588623
N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 110969366
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-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111856724

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111276479) is N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(OCC(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is MBTLRIKMWJEGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17-6-10-20(11-7-17)29-13-12-25-23(24-2)26-15-18-4-3-5-21(14-18)30-16-22(28)27-19-8-9-19/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.40, 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-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111276479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).