N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

C19H31IN4O — CID 111962328

IUPACN-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NC2CC2C)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-6-11-21-18(24)16-9-7-15(8-10-16)13-22-19(20-5-2)23-17-12-14(17)3;/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,21,24)(H2,20,22,23);1H
InChIKeyRUZAWGCRIDMESK-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.30
Rot. Bonds8

About N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111962328) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111962328
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC NameN-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NC2CC2C)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-6-11-21-18(24)16-9-7-15(8-10-16)13-22-19(20-5-2)23-17-12-14(17)3;/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,21,24)(H2,20,22,23);1H
InChIKeyRUZAWGCRIDMESK-UHFFFAOYSA-N
XLogP3.30
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961032
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961904
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886903
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111962290
N-[2-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]ethyl]benzamide
CID 111961317
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111961462
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182321

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111962328) is N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(C/N=C(\NCC)NC2CC2C)cc1.I.
What is the InChIKey of N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is RUZAWGCRIDMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-4-6-11-21-18(24)16-9-7-15(8-10-16)13-22-19(20-5-2)23-17-12-14(17)3;/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111962328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).