N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide

C14H18FN3O2 — CID 36508254

IUPACN-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NC2CC2)cc1F
InChIInChI=1S/C14H18FN3O2/c1-9-2-3-10(8-12(9)15)13(19)16-6-7-17-14(20)18-11-4-5-11/h2-3,8,11H,4-7H2,1H3,(H,16,19)(H2,17,18,20)
InChIKeyHMMLVEMZKQVWLA-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.33
Rot. Bonds5

About N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide

N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 36508254) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
PubChem CID36508254
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NC2CC2)cc1F
InChIInChI=1S/C14H18FN3O2/c1-9-2-3-10(8-12(9)15)13(19)16-6-7-17-14(20)18-11-4-5-11/h2-3,8,11H,4-7H2,1H3,(H,16,19)(H2,17,18,20)
InChIKeyHMMLVEMZKQVWLA-UHFFFAOYSA-N
XLogP1.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide
CID 47322636
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
CID 42954573
N-[2-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoylamino]ethyl]furan-3-carboxamide
CID 47071758
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 119704149
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111317130
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
CID 36978066

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide (CID 36508254) is N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)NC2CC2)cc1F.
What is the InChIKey of N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is HMMLVEMZKQVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9-2-3-10(8-12(9)15)13(19)16-6-7-17-14(20)18-11-4-5-11/h2-3,8,11H,4-7H2,1H3,(H,16,19)(H2,17,18,20).
What are the key properties of N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide?
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 279.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 36508254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).