N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide

C19H31IN4O — CID 111948240

IUPACN-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C19H30N4O.HI/c1-19(2,15-8-5-4-6-9-15)14-22-18(20-3)21-13-7-10-17(24)23-16-11-12-16;/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,23,24)(H2,20,21,22);1H
InChIKeyNMURQHMOAYEZQA-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.81
Rot. Bonds8

About N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111948240) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111948240
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC NameN-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C19H30N4O.HI/c1-19(2,15-8-5-4-6-9-15)14-22-18(20-3)21-13-7-10-17(24)23-16-11-12-16;/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,23,24)(H2,20,21,22);1H
InChIKeyNMURQHMOAYEZQA-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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

1-cyclopropyl-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 110933882
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111527716
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948754
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111131681
4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111947474
N-cyclopropyl-4-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111895894
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111948095
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928546

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide (CID 111948240) is N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is NMURQHMOAYEZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-19(2,15-8-5-4-6-9-15)14-22-18(20-3)21-13-7-10-17(24)23-16-11-12-16;/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111948240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).