N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide

C17H24N4O3 — CID 59072833

IUPACN-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(/C=C(\NC(C)=O)C(C)=O)c(OCC(C)NC)c1
InChIInChI=1S/C17H24N4O3/c1-10(20-4)9-24-16-8-14(17(18)19)6-5-13(16)7-15(11(2)22)21-12(3)23/h5-8,10,20H,9H2,1-4H3,(H3,18,19)(H,21,23)/b15-7-
InChIKeyHVEQSTQHURYSGM-CHHVJCJISA-N
MW332.40 g/mol
LogP1.02
Rot. Bonds8

About N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide

N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide (PubChem CID 59072833) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide
PubChem CID59072833
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(/C=C(\NC(C)=O)C(C)=O)c(OCC(C)NC)c1
InChIInChI=1S/C17H24N4O3/c1-10(20-4)9-24-16-8-14(17(18)19)6-5-13(16)7-15(11(2)22)21-12(3)23/h5-8,10,20H,9H2,1-4H3,(H3,18,19)(H,21,23)/b15-7-
InChIKeyHVEQSTQHURYSGM-CHHVJCJISA-N
XLogP1.02
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide?
The IUPAC name of N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide (CID 59072833) is N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide.
What is the SMILES notation for N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide?
The canonical SMILES for N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide is [H]/N=C(\N)c1ccc(/C=C(\NC(C)=O)C(C)=O)c(OCC(C)NC)c1.
What is the InChIKey of N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide?
The InChIKey is HVEQSTQHURYSGM-CHHVJCJISA-N. The full InChI is InChI=1S/C17H24N4O3/c1-10(20-4)9-24-16-8-14(17(18)19)6-5-13(16)7-15(11(2)22)21-12(3)23/h5-8,10,20H,9H2,1-4H3,(H3,18,19)(H,21,23)/b15-7-.
What are the key properties of N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide?
N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide has a molecular weight of 332.40 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide is sourced from PubChem (CID 59072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).