2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine

C19H31N5 — CID 111999411

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCC1CC1
InChIInChI=1S/C19H31N5/c1-2-20-19(22-14-16-7-8-16)23-15-17-9-10-21-18(13-17)24-11-5-3-4-6-12-24/h9-10,13,16H,2-8,11-12,14-15H2,1H3,(H2,20,22,23)
InChIKeyHINZDQQBOHFODN-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.93
Rot. Bonds6

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111999411) has the molecular formula C19H31N5 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111999411
Molecular FormulaC19H31N5
Molecular Weight329.49 g/mol
Exact Mass329.26
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCC1CC1
InChIInChI=1S/C19H31N5/c1-2-20-19(22-14-16-7-8-16)23-15-17-9-10-21-18(13-17)24-11-5-3-4-6-12-24/h9-10,13,16H,2-8,11-12,14-15H2,1H3,(H2,20,22,23)
InChIKeyHINZDQQBOHFODN-UHFFFAOYSA-N
XLogP2.93
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
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-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111607005
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
1-(3-ethoxypropyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111223647
1-ethyl-3-(4-methylcyclohexyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111256415
N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111998801
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
1-butan-2-yl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946018
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine (CID 111999411) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCC1CC1.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is HINZDQQBOHFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5/c1-2-20-19(22-14-16-7-8-16)23-15-17-9-10-21-18(13-17)24-11-5-3-4-6-12-24/h9-10,13,16H,2-8,11-12,14-15H2,1H3,(H2,20,22,23).
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 329.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111999411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).