N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C17H21N5O — CID 111055575

IUPACN-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESN/C(=N\CCc1ccccc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H21N5O/c18-17(21-10-8-14-5-2-1-3-6-14)22-12-11-20-16(23)15-7-4-9-19-13-15/h1-7,9,13H,8,10-12H2,(H,20,23)(H3,18,21,22)
InChIKeyZYBBZPVEFWFLPK-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.96
Rot. Bonds7

About N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111055575) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111055575
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESN/C(=N\CCc1ccccc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H21N5O/c18-17(21-10-8-14-5-2-1-3-6-14)22-12-11-20-16(23)15-7-4-9-19-13-15/h1-7,9,13H,8,10-12H2,(H,20,23)(H3,18,21,22)
InChIKeyZYBBZPVEFWFLPK-UHFFFAOYSA-N
XLogP0.96
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-(3-methylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055564
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111055623
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
1,2-bis(2-phenylethyl)guanidine
CID 111022877
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027913
N-[2-[(4-aminobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 108924536
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111170543
N-(4-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 110661295
N-[2-(8,10-diphenyldecylamino)ethyl]pyridine-3-carboxamide
CID 170079188
N-[[4-(2-aminoethyl)phenyl]methyl]pyridine-3-carboxamide
CID 62502833
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111055575) is N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is N/C(=N\CCc1ccccc1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is ZYBBZPVEFWFLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c18-17(21-10-8-14-5-2-1-3-6-14)22-12-11-20-16(23)15-7-4-9-19-13-15/h1-7,9,13H,8,10-12H2,(H,20,23)(H3,18,21,22).
What are the key properties of N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111055575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).