N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

C22H28FN5O2 — CID 89290875

IUPACN-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCOc1ccccc1/N=C(\N)N1CCN(C(=O)Nc2cccc(F)c2)CC1C(C)C
InChIInChI=1S/C22H28FN5O2/c1-15(2)19-14-27(22(29)25-17-8-6-7-16(23)13-17)11-12-28(19)21(24)26-18-9-4-5-10-20(18)30-3/h4-10,13,15,19H,11-12,14H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyJPMSRLVPHKXFMD-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.65
Rot. Bonds4

About N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 89290875) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID89290875
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCOc1ccccc1/N=C(\N)N1CCN(C(=O)Nc2cccc(F)c2)CC1C(C)C
InChIInChI=1S/C22H28FN5O2/c1-15(2)19-14-27(22(29)25-17-8-6-7-16(23)13-17)11-12-28(19)21(24)26-18-9-4-5-10-20(18)30-3/h4-10,13,15,19H,11-12,14H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyJPMSRLVPHKXFMD-UHFFFAOYSA-N
XLogP3.65
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 89290913
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 159024960
4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689603
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113104260
N-(3-fluorophenyl)-3-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 53138111
4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689775
4-[N-cyano-N-(2-methyl-3-nitrophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 90782133
N-(3-fluorophenyl)-4-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113113817
3-amino-N-(3-fluorophenyl)azetidine-1-carboxamide;hydrochloride
CID 139034966
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 89290875) is N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is COc1ccccc1/N=C(\N)N1CCN(C(=O)Nc2cccc(F)c2)CC1C(C)C.
What is the InChIKey of N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is JPMSRLVPHKXFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-15(2)19-14-27(22(29)25-17-8-6-7-16(23)13-17)11-12-28(19)21(24)26-18-9-4-5-10-20(18)30-3/h4-10,13,15,19H,11-12,14H2,1-3H3,(H2,24,26)(H,25,29).
What are the key properties of N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 89290875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).