2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide

C10H17IN4O — CID 178012229

IUPAC2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(N)=CC1=NCCCN(I)C1
InChIInChI=1S/C10H17IN4O/c1-14(2)10(16)9(12)6-8-7-15(11)5-3-4-13-8/h6H,3-5,7,12H2,1-2H3
InChIKeyVHKWKSGSGPCWOH-UHFFFAOYSA-N
MW336.18 g/mol
LogP0.41
Rot. Bonds2

About 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide

2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide (PubChem CID 178012229) has the molecular formula C10H17IN4O and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide
PubChem CID178012229
Molecular FormulaC10H17IN4O
Molecular Weight336.18 g/mol
Exact Mass336.04
IUPAC Name2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(N)=CC1=NCCCN(I)C1
InChIInChI=1S/C10H17IN4O/c1-14(2)10(16)9(12)6-8-7-15(11)5-3-4-13-8/h6H,3-5,7,12H2,1-2H3
InChIKeyVHKWKSGSGPCWOH-UHFFFAOYSA-N
XLogP0.41
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide?
The IUPAC name of 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide (CID 178012229) is 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide?
The canonical SMILES for 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide is CN(C)C(=O)C(N)=CC1=NCCCN(I)C1.
What is the InChIKey of 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide?
The InChIKey is VHKWKSGSGPCWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN4O/c1-14(2)10(16)9(12)6-8-7-15(11)5-3-4-13-8/h6H,3-5,7,12H2,1-2H3.
What are the key properties of 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide?
2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide has a molecular weight of 336.18 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-iodo-2,5,6,7-tetrahydro-1,4-diazepin-3-yl)-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 178012229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).