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

C20H33N5O — CID 111316338

IUPACN-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H33N5O/c1-15(2)25-13-10-19(11-14-25)24-20(21-4)22-12-9-17-5-7-18(8-6-17)23-16(3)26/h5-8,15,19H,9-14H2,1-4H3,(H,23,26)(H2,21,22,24)
InChIKeySFTFUQRQKVPILS-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.23
Rot. Bonds6

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

N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111316338) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111316338
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC NameN-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H33N5O/c1-15(2)25-13-10-19(11-14-25)24-20(21-4)22-12-9-17-5-7-18(8-6-17)23-16(3)26/h5-8,15,19H,9-14H2,1-4H3,(H,23,26)(H2,21,22,24)
InChIKeySFTFUQRQKVPILS-UHFFFAOYSA-N
XLogP2.23
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.23
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-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110985917
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765562
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318540
N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111143216
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
N-[4-[2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111937469
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317835
N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111316939
N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111912872
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111316338) is N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is SFTFUQRQKVPILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-15(2)25-13-10-19(11-14-25)24-20(21-4)22-12-9-17-5-7-18(8-6-17)23-16(3)26/h5-8,15,19H,9-14H2,1-4H3,(H,23,26)(H2,21,22,24).
What are the key properties of N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 359.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111316338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).