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

C19H30IN5O — CID 111076661

IUPACN-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)C1.I
InChIInChI=1S/C19H29N5O.HI/c1-15-6-5-11-24(14-15)18(20)21-13-16-7-4-8-17(12-16)22-19(25)23-9-2-3-10-23;/h4,7-8,12,15H,2-3,5-6,9-11,13-14H2,1H3,(H2,20,21)(H,22,25);1H
InChIKeyWEGPHXMLYTUDSI-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.48
Rot. Bonds3

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

N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111076661) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID111076661
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC NameN-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)C1.I
InChIInChI=1S/C19H29N5O.HI/c1-15-6-5-11-24(14-15)18(20)21-13-16-7-4-8-17(12-16)22-19(25)23-9-2-3-10-23;/h4,7-8,12,15H,2-3,5-6,9-11,13-14H2,1H3,(H2,20,21)(H,22,25);1H
InChIKeyWEGPHXMLYTUDSI-UHFFFAOYSA-N
XLogP3.48
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
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-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076685
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076617
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075141
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076600
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044863
2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid
CID 65350325
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161
3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048077

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111076661) is N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CC1CCCN(/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)C1.I.
What is the InChIKey of N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is WEGPHXMLYTUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-15-6-5-11-24(14-15)18(20)21-13-16-7-4-8-17(12-16)22-19(25)23-9-2-3-10-23;/h4,7-8,12,15H,2-3,5-6,9-11,13-14H2,1H3,(H2,20,21)(H,22,25);1H.
What are the key properties of N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111076661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).