N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide

C16H27N5O — CID 111191360

IUPACN-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCc1ccccn1)NCCNC(=O)C(C)C
InChIInChI=1S/C16H27N5O/c1-4-17-16(21-12-11-19-15(22)13(2)3)20-10-8-14-7-5-6-9-18-14/h5-7,9,13H,4,8,10-12H2,1-3H3,(H,19,22)(H2,17,20,21)
InChIKeyXDNHYUXGMWTBPQ-UHFFFAOYSA-N
MW305.43 g/mol
LogP0.95
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111191360) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111191360
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC NameN-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCc1ccccn1)NCCNC(=O)C(C)C
InChIInChI=1S/C16H27N5O/c1-4-17-16(21-12-11-19-15(22)13(2)3)20-10-8-14-7-5-6-9-18-14/h5-7,9,13H,4,8,10-12H2,1-3H3,(H,19,22)(H2,17,20,21)
InChIKeyXDNHYUXGMWTBPQ-UHFFFAOYSA-N
XLogP0.95
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.95
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

1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111194200
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111192093
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 111194704
methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111192985
N-butan-2-yl-3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111192051
1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 111782038
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194211
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111191360) is N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCc1ccccn1)NCCNC(=O)C(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is XDNHYUXGMWTBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-4-17-16(21-12-11-19-15(22)13(2)3)20-10-8-14-7-5-6-9-18-14/h5-7,9,13H,4,8,10-12H2,1-3H3,(H,19,22)(H2,17,20,21).
What are the key properties of N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 305.43 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111191360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).