N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C22H29N5O2 — CID 111928178

IUPACN-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C22H29N5O2/c1-2-23-22(26-14-13-24-20(28)18-10-11-18)27-15-19-9-6-12-25-21(19)29-16-17-7-4-3-5-8-17/h3-9,12,18H,2,10-11,13-16H2,1H3,(H,24,28)(H2,23,26,27)
InChIKeyDJDKZFUIXXPJRB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.24
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111928178) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111928178
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C22H29N5O2/c1-2-23-22(26-14-13-24-20(28)18-10-11-18)27-15-19-9-6-12-25-21(19)29-16-17-7-4-3-5-8-17/h3-9,12,18H,2,10-11,13-16H2,1H3,(H,24,28)(H2,23,26,27)
InChIKeyDJDKZFUIXXPJRB-UHFFFAOYSA-N
XLogP2.24
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.24
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-[2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927547
N-[2-[[N'-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926936
1-cyclopentyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110989697
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111929781
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111628500
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111189452
1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111189451
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111644354
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111928178) is N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is DJDKZFUIXXPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-23-22(26-14-13-24-20(28)18-10-11-18)27-15-19-9-6-12-25-21(19)29-16-17-7-4-3-5-8-17/h3-9,12,18H,2,10-11,13-16H2,1H3,(H,24,28)(H2,23,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111928178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).