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

C20H26IN5O — CID 111076639

IUPACN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)cc1.I
InChIInChI=1S/C20H25N5O.HI/c1-15-7-9-17(10-8-15)23-19(21)22-14-16-5-4-6-18(13-16)24-20(26)25-11-2-3-12-25;/h4-10,13H,2-3,11-12,14H2,1H3,(H,24,26)(H3,21,22,23);1H
InChIKeyYJZONIHBKMKRMD-UHFFFAOYSA-N
MW479.37 g/mol
LogP4.17
Rot. Bonds4

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

N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111076639) has the molecular formula C20H26IN5O and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID111076639
Molecular FormulaC20H26IN5O
Molecular Weight479.37 g/mol
Exact Mass479.12
IUPAC NameN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)cc1.I
InChIInChI=1S/C20H25N5O.HI/c1-15-7-9-17(10-8-15)23-19(21)22-14-16-5-4-6-18(13-16)24-20(26)25-11-2-3-12-25;/h4-10,13H,2-3,11-12,14H2,1H3,(H,24,26)(H3,21,22,23);1H
InChIKeyYJZONIHBKMKRMD-UHFFFAOYSA-N
XLogP4.17
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.17
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-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076682
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076600
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076617
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077664
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052411
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046763
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111076639) is N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)cc1.I.
What is the InChIKey of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is YJZONIHBKMKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.HI/c1-15-7-9-17(10-8-15)23-19(21)22-14-16-5-4-6-18(13-16)24-20(26)25-11-2-3-12-25;/h4-10,13H,2-3,11-12,14H2,1H3,(H,24,26)(H3,21,22,23);1H.
What are the key properties of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111076639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).