N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide

C9H18N4O — CID 164661243

IUPACN-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide
SMILESCC(=O)NCCNC1=NCCCCN1
InChIInChI=1S/C9H18N4O/c1-8(14)10-6-7-13-9-11-4-2-3-5-12-9/h2-7H2,1H3,(H,10,14)(H2,11,12,13)
InChIKeyVKWPOSAYVCKOTF-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.55
Rot. Bonds3

About N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide

N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide (PubChem CID 164661243) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide
PubChem CID164661243
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC NameN-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide
SMILESCC(=O)NCCNC1=NCCCCN1
InChIInChI=1S/C9H18N4O/c1-8(14)10-6-7-13-9-11-4-2-3-5-12-9/h2-7H2,1H3,(H,10,14)(H2,11,12,13)
InChIKeyVKWPOSAYVCKOTF-UHFFFAOYSA-N
XLogP-0.55
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide?
The IUPAC name of N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide (CID 164661243) is N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide.
What is the SMILES notation for N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide?
The canonical SMILES for N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide is CC(=O)NCCNC1=NCCCCN1.
What is the InChIKey of N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide?
The InChIKey is VKWPOSAYVCKOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-8(14)10-6-7-13-9-11-4-2-3-5-12-9/h2-7H2,1H3,(H,10,14)(H2,11,12,13).
What are the key properties of N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide?
N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide has a molecular weight of 198.27 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 164661243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).