N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

C22H30FIN4O — CID 111878014

IUPACN-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1cccc(NC(=O)CC(C)C)c1.I
InChIInChI=1S/C22H29FN4O.HI/c1-4-24-22(25-14-17-7-5-9-19(23)12-17)26-15-18-8-6-10-20(13-18)27-21(28)11-16(2)3;/h5-10,12-13,16H,4,11,14-15H2,1-3H3,(H,27,28)(H2,24,25,26);1H
InChIKeyYWEVRMNOKJUZPV-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.68
Rot. Bonds8

About N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 111878014) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
PubChem CID111878014
Molecular FormulaC22H30FIN4O
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC NameN-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1cccc(NC(=O)CC(C)C)c1.I
InChIInChI=1S/C22H29FN4O.HI/c1-4-24-22(25-14-17-7-5-9-19(23)12-17)26-15-18-8-6-10-20(13-18)27-21(28)11-16(2)3;/h5-10,12-13,16H,4,11,14-15H2,1-3H3,(H,27,28)(H2,24,25,26);1H
InChIKeyYWEVRMNOKJUZPV-UHFFFAOYSA-N
XLogP4.68
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.68
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111201547
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110939018
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111346281
N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111942316
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111231734
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111536171
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111407066
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111231735
1-[4-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111876676
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111178511
N-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111192658

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 111878014) is N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCc1cccc(NC(=O)CC(C)C)c1.I.
What is the InChIKey of N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The InChIKey is YWEVRMNOKJUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-4-24-22(25-14-17-7-5-9-19(23)12-17)26-15-18-8-6-10-20(13-18)27-21(28)11-16(2)3;/h5-10,12-13,16H,4,11,14-15H2,1-3H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 111878014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).