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

C18H29N5O — CID 111316874

IUPAC2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-14(2)23-11-9-16(10-12-23)22-18(19-3)20-13-17(24)21-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,21,24)(H2,19,20,22)
InChIKeyQDXVAARWMXXJAU-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.66
Rot. Bonds5

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

2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111316874) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
PubChem CID111316874
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-14(2)23-11-9-16(10-12-23)22-18(19-3)20-13-17(24)21-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,21,24)(H2,19,20,22)
InChIKeyQDXVAARWMXXJAU-UHFFFAOYSA-N
XLogP1.66
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-N-phenylacetamide
CID 110934385
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111319163
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111018105
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111316484
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319159
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111317966
3-methyl-N-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111317198
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111316338

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide (CID 111316874) is 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide is C/N=C(\NCC(=O)Nc1ccccc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is QDXVAARWMXXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14(2)23-11-9-16(10-12-23)22-18(19-3)20-13-17(24)21-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,21,24)(H2,19,20,22).
What are the key properties of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide?
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 331.46 g/mol, XLogP of 1.66, 5 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-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111316874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).