N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide

C14H17N5O2 — CID 135463679

IUPACN-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide
SMILESCCn1cnc(NC=O)c1/C(N)=N/OCc1ccccc1
InChIInChI=1S/C14H17N5O2/c1-2-19-9-16-14(17-10-20)12(19)13(15)18-21-8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H2,15,18)(H,17,20)
InChIKeyHMYZMZUNUHTBLQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.31
Rot. Bonds7

About N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide

N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide (PubChem CID 135463679) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide.

Molecular Properties

Compound NameN-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide
PubChem CID135463679
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC NameN-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide
SMILESCCn1cnc(NC=O)c1/C(N)=N/OCc1ccccc1
InChIInChI=1S/C14H17N5O2/c1-2-19-9-16-14(17-10-20)12(19)13(15)18-21-8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H2,15,18)(H,17,20)
InChIKeyHMYZMZUNUHTBLQ-UHFFFAOYSA-N
XLogP1.31
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide?
The IUPAC name of N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide (CID 135463679) is N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide.
What is the SMILES notation for N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide?
The canonical SMILES for N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide is CCn1cnc(NC=O)c1/C(N)=N/OCc1ccccc1.
What is the InChIKey of N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide?
The InChIKey is HMYZMZUNUHTBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-19-9-16-14(17-10-20)12(19)13(15)18-21-8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H2,15,18)(H,17,20).
What are the key properties of N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide?
N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide has a molecular weight of 287.32 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide is sourced from PubChem (CID 135463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).