N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide

C11H18N4O2 — CID 172862101

IUPACN-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide
SMILESC=CC(=O)NN1CCCN(NC(=O)C=C)CC1
InChIInChI=1S/C11H18N4O2/c1-3-10(16)12-14-6-5-7-15(9-8-14)13-11(17)4-2/h3-4H,1-2,5-9H2,(H,12,16)(H,13,17)
InChIKeyZMJUSQMFRVRCBB-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.57
Rot. Bonds4

About N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide

N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide (PubChem CID 172862101) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide
PubChem CID172862101
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC NameN-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide
SMILESC=CC(=O)NN1CCCN(NC(=O)C=C)CC1
InChIInChI=1S/C11H18N4O2/c1-3-10(16)12-14-6-5-7-15(9-8-14)13-11(17)4-2/h3-4H,1-2,5-9H2,(H,12,16)(H,13,17)
InChIKeyZMJUSQMFRVRCBB-UHFFFAOYSA-N
XLogP-0.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(prop-2-enoylamino)piperazin-1-yl]prop-2-enamide
CID 18678965

Frequently Asked Questions

What is the IUPAC name of N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide?
The IUPAC name of N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide (CID 172862101) is N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide?
The canonical SMILES for N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide is C=CC(=O)NN1CCCN(NC(=O)C=C)CC1.
What is the InChIKey of N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide?
The InChIKey is ZMJUSQMFRVRCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-3-10(16)12-14-6-5-7-15(9-8-14)13-11(17)4-2/h3-4H,1-2,5-9H2,(H,12,16)(H,13,17).
What are the key properties of N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide?
N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide has a molecular weight of 238.29 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(prop-2-enoylamino)-1,4-diazepan-1-yl]prop-2-enamide is sourced from PubChem (CID 172862101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).