2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide

C13H26N4O — CID 107223318

IUPAC2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CN2CCCN(CCO)CC2)CC1
InChIInChI=1S/C13H26N4O/c14-12(15)10-13(2-3-13)11-17-5-1-4-16(6-7-17)8-9-18/h18H,1-11H2,(H3,14,15)
InChIKeyGYCIGCMVHVTDBP-UHFFFAOYSA-N
MW254.38 g/mol
LogP0.09
Rot. Bonds6

About 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide

2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide (PubChem CID 107223318) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide
PubChem CID107223318
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CN2CCCN(CCO)CC2)CC1
InChIInChI=1S/C13H26N4O/c14-12(15)10-13(2-3-13)11-17-5-1-4-16(6-7-17)8-9-18/h18H,1-11H2,(H3,14,15)
InChIKeyGYCIGCMVHVTDBP-UHFFFAOYSA-N
XLogP0.09
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide (CID 107223318) is 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(CN2CCCN(CCO)CC2)CC1.
What is the InChIKey of 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide?
The InChIKey is GYCIGCMVHVTDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c14-12(15)10-13(2-3-13)11-17-5-1-4-16(6-7-17)8-9-18/h18H,1-11H2,(H3,14,15).
What are the key properties of 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide?
2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide has a molecular weight of 254.38 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 107223318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).