2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide

C18H29N5O — CID 111018105

IUPAC2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
SMILESCCCN1CCC(N/C(=N/C)NCC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H29N5O/c1-3-11-23-12-9-16(10-13-23)22-18(19-2)20-14-17(24)21-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,21,24)(H2,19,20,22)
InChIKeyPSXYTWFOEHGHOS-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.66
Rot. Bonds6

About 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide

2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111018105) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
PubChem CID111018105
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
SMILESCCCN1CCC(N/C(=N/C)NCC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H29N5O/c1-3-11-23-12-9-16(10-13-23)22-18(19-2)20-14-17(24)21-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,21,24)(H2,19,20,22)
InChIKeyPSXYTWFOEHGHOS-UHFFFAOYSA-N
XLogP1.66
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111018139
2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-N-phenylacetamide
CID 110934385
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111017303
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827231

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide (CID 111018105) is 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide is CCCN1CCC(N/C(=N/C)NCC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is PSXYTWFOEHGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-3-11-23-12-9-16(10-13-23)22-18(19-2)20-14-17(24)21-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,21,24)(H2,19,20,22).
What are the key properties of 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 331.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111018105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).