2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine

C21H29N5 — CID 111856128

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H29N5/c1-22-20(25-16-8-7-15-24-19-11-5-6-14-23-19)26-17-21(12-13-21)18-9-3-2-4-10-18/h2-6,9-11,14H,7-8,12-13,15-17H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyVABKWGLYFOWALY-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.17
Rot. Bonds9

About 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111856128) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111856128
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H29N5/c1-22-20(25-16-8-7-15-24-19-11-5-6-14-23-19)26-17-21(12-13-21)18-9-3-2-4-10-18/h2-6,9-11,14H,7-8,12-13,15-17H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyVABKWGLYFOWALY-UHFFFAOYSA-N
XLogP3.17
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111557033
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111417975
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855710
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194258
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440
2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111943538
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111856740
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111945806
N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111856128) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is C/N=C(\NCCCCNc1ccccn1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is VABKWGLYFOWALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-22-20(25-16-8-7-15-24-19-11-5-6-14-23-19)26-17-21(12-13-21)18-9-3-2-4-10-18/h2-6,9-11,14H,7-8,12-13,15-17H2,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 351.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111856128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).