1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea

C16H19N5O2 — CID 54471737

IUPAC1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea
SMILES[H]/N=C(\N)N(C(=O)NCCOCc1ccccc1)c1cccnc1
InChIInChI=1S/C16H19N5O2/c17-15(18)21(14-7-4-8-19-11-14)16(22)20-9-10-23-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H3,17,18)(H,20,22)
InChIKeyXIVBNRWHEUZJNB-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.71
Rot. Bonds6

About 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea

1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea (PubChem CID 54471737) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea.

Molecular Properties

Compound Name1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea
PubChem CID54471737
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea
SMILES[H]/N=C(\N)N(C(=O)NCCOCc1ccccc1)c1cccnc1
InChIInChI=1S/C16H19N5O2/c17-15(18)21(14-7-4-8-19-11-14)16(22)20-9-10-23-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H3,17,18)(H,20,22)
InChIKeyXIVBNRWHEUZJNB-UHFFFAOYSA-N
XLogP1.71
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.71
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

3-benzyl-1-carbamimidoyl-1-(3-pyridin-3-ylpropyl)urea
CID 57094387
2-[2-[[methyl(pyridin-3-yl)carbamoyl]amino]ethoxy]acetic acid
CID 79464321
3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea
CID 57236227
N-(2-phenylmethoxyethylcarbamoyl)-N-sulfanylbenzamide
CID 57253110
1-phenyl-3-(2-phenylmethoxyethyl)urea
CID 56923115
2-(pyridin-4-ylmethoxy)ethylcarbamic acid
CID 69184657
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(2-phenylmethoxyethyl)urea
CID 109398797
2-[2-[(2-pyridin-3-ylacetyl)amino]ethoxy]acetic acid
CID 79457634
4-N-(2-phenylmethoxyethyl)pyridine-3,4-diamine
CID 70319310
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
2-hydroxy-2-phenyl-N-(2-phenylmethoxyethyl)acetamide
CID 111578044

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea?
The IUPAC name of 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea (CID 54471737) is 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea.
What is the SMILES notation for 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea?
The canonical SMILES for 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea is [H]/N=C(\N)N(C(=O)NCCOCc1ccccc1)c1cccnc1.
What is the InChIKey of 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea?
The InChIKey is XIVBNRWHEUZJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c17-15(18)21(14-7-4-8-19-11-14)16(22)20-9-10-23-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H3,17,18)(H,20,22).
What are the key properties of 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea?
1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea has a molecular weight of 313.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-3-(2-phenylmethoxyethyl)-1-pyridin-3-ylurea is sourced from PubChem (CID 54471737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).