N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C22H31N5O2 — CID 111403093

IUPACN-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C22H31N5O2/c1-3-24-22(27-15-14-25-21(28)20-11-7-12-23-17-20)26-13-8-16-29-18(2)19-9-5-4-6-10-19/h4-7,9-12,17-18H,3,8,13-16H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyIDAFZCBLJJEMHE-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.53
Rot. Bonds11

About N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111403093) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111403093
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C22H31N5O2/c1-3-24-22(27-15-14-25-21(28)20-11-7-12-23-17-20)26-13-8-16-29-18(2)19-9-5-4-6-10-19/h4-7,9-12,17-18H,3,8,13-16H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyIDAFZCBLJJEMHE-UHFFFAOYSA-N
XLogP2.53
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.53
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'}

Analyze N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111403831
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111004866
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111000715
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111170543
1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 110966932
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111883050
N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111622238
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127121
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111234908

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111403093) is N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\CCCOC(C)c1ccccc1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is IDAFZCBLJJEMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-24-22(27-15-14-25-21(28)20-11-7-12-23-17-20)26-13-8-16-29-18(2)19-9-5-4-6-10-19/h4-7,9-12,17-18H,3,8,13-16H2,1-2H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.53, 11 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'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111403093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).