N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C24H31F2N5O — CID 111920607

IUPACN-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C24H31F2N5O/c1-4-16(2)29-23(32)18-7-5-17(6-8-18)14-28-24(27-3)30-20-11-12-31(15-20)22-10-9-19(25)13-21(22)26/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,29,32)(H2,27,28,30)
InChIKeyNITRZBNPOOJWES-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.44
Rot. Bonds7

About N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111920607) has the molecular formula C24H31F2N5O and a molecular weight of 443.54 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111920607
Molecular FormulaC24H31F2N5O
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC NameN-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C24H31F2N5O/c1-4-16(2)29-23(32)18-7-5-17(6-8-18)14-28-24(27-3)30-20-11-12-31(15-20)22-10-9-19(25)13-21(22)26/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,29,32)(H2,27,28,30)
InChIKeyNITRZBNPOOJWES-UHFFFAOYSA-N
XLogP3.44
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.44
H-Bond Donors ≤ 53
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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111920485
N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111920484
N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111920582
N-butan-2-yl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide
CID 111017901
4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111921531
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920270
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111920607) is N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1ccc(CN/C(=N\C)NC2CCN(c3ccc(F)cc3F)C2)cc1.
What is the InChIKey of N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is NITRZBNPOOJWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O/c1-4-16(2)29-23(32)18-7-5-17(6-8-18)14-28-24(27-3)30-20-11-12-31(15-20)22-10-9-19(25)13-21(22)26/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,29,32)(H2,27,28,30).
What are the key properties of N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 443.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111920607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).