N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide

C14H19FN4O — CID 82684682

IUPACN-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)c1cc(F)ccc1NC(=O)N1CCCCCC1
InChIInChI=1S/C14H19FN4O/c15-10-5-6-12(11(9-10)13(16)17)18-14(20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H3,16,17)(H,18,20)
InChIKeyPYRGUUPCFZNSLR-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.52
Rot. Bonds2

About N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide

N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide (PubChem CID 82684682) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide
PubChem CID82684682
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC NameN-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)c1cc(F)ccc1NC(=O)N1CCCCCC1
InChIInChI=1S/C14H19FN4O/c15-10-5-6-12(11(9-10)13(16)17)18-14(20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H3,16,17)(H,18,20)
InChIKeyPYRGUUPCFZNSLR-UHFFFAOYSA-N
XLogP2.52
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
1-(2-carbamimidoyl-4-fluorophenyl)-3-ethylurea
CID 82685806
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62967632
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea
CID 82684483
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
CID 106670745
N-[2-(2-amino-2-iminoethoxy)phenyl]piperidine-1-carboxamide
CID 79155746
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
(2-bromo-4-fluorophenyl)-piperidin-1-ylmethanimine
CID 107282840
N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide
CID 74244825

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide?
The IUPAC name of N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide (CID 82684682) is N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide?
The canonical SMILES for N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide is [H]/N=C(\N)c1cc(F)ccc1NC(=O)N1CCCCCC1.
What is the InChIKey of N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide?
The InChIKey is PYRGUUPCFZNSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c15-10-5-6-12(11(9-10)13(16)17)18-14(20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H3,16,17)(H,18,20).
What are the key properties of N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide?
N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 82684682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).