N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide

C19H28N4O — CID 170243853

IUPACN-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CNC(C)=O)C=NCC(C)=N1
InChIInChI=1S/C19H28N4O/c1-7-17(13(2)3)9-8-14(4)22-19-18(12-21-16(6)24)11-20-10-15(5)23-19/h7-9,11,13,22H,4,10,12H2,1-3,5-6H3,(H,21,24)/b9-8-,17-7+
InChIKeyNUXTXYAVQZILCF-XREYBLJHSA-N
MW328.46 g/mol
LogP3.14
Rot. Bonds7

About N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide

N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide (PubChem CID 170243853) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide
PubChem CID170243853
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC NameN-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide
SMILESC=C(/C=C\C(=C/C)C(C)C)NC1=C(CNC(C)=O)C=NCC(C)=N1
InChIInChI=1S/C19H28N4O/c1-7-17(13(2)3)9-8-14(4)22-19-18(12-21-16(6)24)11-20-10-15(5)23-19/h7-9,11,13,22H,4,10,12H2,1-3,5-6H3,(H,21,24)/b9-8-,17-7+
InChIKeyNUXTXYAVQZILCF-XREYBLJHSA-N
XLogP3.14
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide?
The IUPAC name of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide (CID 170243853) is N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide?
The canonical SMILES for N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide is C=C(/C=C\C(=C/C)C(C)C)NC1=C(CNC(C)=O)C=NCC(C)=N1.
What is the InChIKey of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide?
The InChIKey is NUXTXYAVQZILCF-XREYBLJHSA-N. The full InChI is InChI=1S/C19H28N4O/c1-7-17(13(2)3)9-8-14(4)22-19-18(12-21-16(6)24)11-20-10-15(5)23-19/h7-9,11,13,22H,4,10,12H2,1-3,5-6H3,(H,21,24)/b9-8-,17-7+.
What are the key properties of N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide?
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide has a molecular weight of 328.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide is sourced from PubChem (CID 170243853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).