N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide

C14H22N2O3 — CID 110017495

IUPACN'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide
SMILESC#CCNC(=O)CC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C14H22N2O3/c1-2-9-15-12(17)10-13(18)16-11-14(19)7-5-3-4-6-8-14/h1,19H,3-11H2,(H,15,17)(H,16,18)
InChIKeyALEPUBCMUADQES-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.33
Rot. Bonds5

About N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide

N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide (PubChem CID 110017495) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide.

Molecular Properties

Compound NameN'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide
PubChem CID110017495
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide
SMILESC#CCNC(=O)CC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C14H22N2O3/c1-2-9-15-12(17)10-13(18)16-11-14(19)7-5-3-4-6-8-14/h1,19H,3-11H2,(H,15,17)(H,16,18)
InChIKeyALEPUBCMUADQES-UHFFFAOYSA-N
XLogP0.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide?
The IUPAC name of N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide (CID 110017495) is N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide.
What is the SMILES notation for N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide?
The canonical SMILES for N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide is C#CCNC(=O)CC(=O)NCC1(O)CCCCCC1.
What is the InChIKey of N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide?
The InChIKey is ALEPUBCMUADQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-2-9-15-12(17)10-13(18)16-11-14(19)7-5-3-4-6-8-14/h1,19H,3-11H2,(H,15,17)(H,16,18).
What are the key properties of N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide?
N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide has a molecular weight of 266.34 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide is sourced from PubChem (CID 110017495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).