N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide

C16H22N6O — CID 25149337

IUPACN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1cnc[nH]1)c1ccccn1
InChIInChI=1S/C16H22N6O/c1-12(14-6-2-3-7-19-14)9-15(23)22-16(17)20-8-4-5-13-10-18-11-21-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,21)(H3,17,20,22,23)
InChIKeyYCBUFCVYAPXWON-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.36
Rot. Bonds7

About N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide (PubChem CID 25149337) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide
PubChem CID25149337
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1cnc[nH]1)c1ccccn1
InChIInChI=1S/C16H22N6O/c1-12(14-6-2-3-7-19-14)9-15(23)22-16(17)20-8-4-5-13-10-18-11-21-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,21)(H3,17,20,22,23)
InChIKeyYCBUFCVYAPXWON-UHFFFAOYSA-N
XLogP1.36
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide (CID 25149337) is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide is CC(CC(=O)N/C(N)=N/CCCc1cnc[nH]1)c1ccccn1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide?
The InChIKey is YCBUFCVYAPXWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12(14-6-2-3-7-19-14)9-15(23)22-16(17)20-8-4-5-13-10-18-11-21-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,21)(H3,17,20,22,23).
What are the key properties of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide?
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide has a molecular weight of 314.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylbutanamide is sourced from PubChem (CID 25149337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).