[3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C19H26FN5O4 — CID 118132465

IUPAC[3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(NC(=O)CCc2cccc(COC(=O)N=C(N)N)c2F)CC1
InChIInChI=1S/C19H26FN5O4/c1-12(26)25-9-7-15(8-10-25)23-16(27)6-5-13-3-2-4-14(17(13)20)11-29-19(28)24-18(21)22/h2-4,15H,5-11H2,1H3,(H,23,27)(H4,21,22,24,28)
InChIKeyYRAZLLMWDHJPSV-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.80
Rot. Bonds6

About [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132465) has the molecular formula C19H26FN5O4 and a molecular weight of 407.45 g/mol. Its IUPAC name is [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132465
Molecular FormulaC19H26FN5O4
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Name[3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(NC(=O)CCc2cccc(COC(=O)N=C(N)N)c2F)CC1
InChIInChI=1S/C19H26FN5O4/c1-12(26)25-9-7-15(8-10-25)23-16(27)6-5-13-3-2-4-14(17(13)20)11-29-19(28)24-18(21)22/h2-4,15H,5-11H2,1H3,(H,23,27)(H4,21,22,24,28)
InChIKeyYRAZLLMWDHJPSV-UHFFFAOYSA-N
XLogP0.80
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 118132465) is [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is CC(=O)N1CCC(NC(=O)CCc2cccc(COC(=O)N=C(N)N)c2F)CC1.
What is the InChIKey of [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is YRAZLLMWDHJPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O4/c1-12(26)25-9-7-15(8-10-25)23-16(27)6-5-13-3-2-4-14(17(13)20)11-29-19(28)24-18(21)22/h2-4,15H,5-11H2,1H3,(H,23,27)(H4,21,22,24,28).
What are the key properties of [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 407.45 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).