N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C23H30FIN6O — CID 111076685

IUPACN-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O.HI/c24-19-6-8-21(9-7-19)28-12-14-29(15-13-28)22(25)26-17-18-4-3-5-20(16-18)27-23(31)30-10-1-2-11-30;/h3-9,16H,1-2,10-15,17H2,(H2,25,26)(H,27,31);1H
InChIKeyNIGCRQNDOPNHKN-UHFFFAOYSA-N
MW552.44 g/mol
LogP3.71
Rot. Bonds4

About N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111076685) has the molecular formula C23H30FIN6O and a molecular weight of 552.44 g/mol. Its IUPAC name is N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID111076685
Molecular FormulaC23H30FIN6O
Molecular Weight552.44 g/mol
Exact Mass552.15
IUPAC NameN-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O.HI/c24-19-6-8-21(9-7-19)28-12-14-29(15-13-28)22(25)26-17-18-4-3-5-20(16-18)27-23(31)30-10-1-2-11-30;/h3-9,16H,1-2,10-15,17H2,(H2,25,26)(H,27,31);1H
InChIKeyNIGCRQNDOPNHKN-UHFFFAOYSA-N
XLogP3.71
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 53.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046891
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111083100
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073791
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341
4-(4-fluorophenyl)-N'-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 120728079
4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111061860

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111076685) is N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is NIGCRQNDOPNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O.HI/c24-19-6-8-21(9-7-19)28-12-14-29(15-13-28)22(25)26-17-18-4-3-5-20(16-18)27-23(31)30-10-1-2-11-30;/h3-9,16H,1-2,10-15,17H2,(H2,25,26)(H,27,31);1H.
What are the key properties of N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 552.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111076685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).