1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C19H29N5O — CID 111109672

IUPAC1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC/N=C(/NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NC1CC1
InChIInChI=1S/C19H29N5O/c1-21-19(23-17-7-8-17)22-11-14-4-2-5-15(10-14)12-24-9-3-6-16(13-24)18(20)25/h2,4-5,10,16-17H,3,6-9,11-13H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyXQHMLWGBGZBLHH-UHFFFAOYSA-N
MW343.48 g/mol
LogP1.21
Rot. Bonds6

About 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 111109672) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID111109672
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC/N=C(/NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NC1CC1
InChIInChI=1S/C19H29N5O/c1-21-19(23-17-7-8-17)22-11-14-4-2-5-15(10-14)12-24-9-3-6-16(13-24)18(20)25/h2,4-5,10,16-17H,3,6-9,11-13H2,1H3,(H2,20,25)(H2,21,22,23)
InChIKeyXQHMLWGBGZBLHH-UHFFFAOYSA-N
XLogP1.21
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.21
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

1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759508
1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111769166
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111760775
1-[[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111761312
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759483
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758842
1-[[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111767298
1-[[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111768327
1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111766428
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 111109672) is 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide is C/N=C(/NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NC1CC1.
What is the InChIKey of 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is XQHMLWGBGZBLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-21-19(23-17-7-8-17)22-11-14-4-2-5-15(10-14)12-24-9-3-6-16(13-24)18(20)25/h2,4-5,10,16-17H,3,6-9,11-13H2,1H3,(H2,20,25)(H2,21,22,23).
What are the key properties of 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 343.48 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 111109672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).