N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide

C18H32ClN3O3 — CID 123986094

IUPACN-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide
SMILESCC=CC(OCCCN(CC(C)(C)CNC(C)=O)C(=O)CN)=C(C)Cl
InChIInChI=1S/C18H32ClN3O3/c1-6-8-16(14(2)19)25-10-7-9-22(17(24)11-20)13-18(4,5)12-21-15(3)23/h6,8H,7,9-13,20H2,1-5H3,(H,21,23)
InChIKeyQSMRMGYYWOHPLY-UHFFFAOYSA-N
MW373.93 g/mol
LogP2.39
Rot. Bonds11

About N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide

N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide (PubChem CID 123986094) has the molecular formula C18H32ClN3O3 and a molecular weight of 373.93 g/mol. Its IUPAC name is N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide
PubChem CID123986094
Molecular FormulaC18H32ClN3O3
Molecular Weight373.93 g/mol
Exact Mass373.21
IUPAC NameN-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide
SMILESCC=CC(OCCCN(CC(C)(C)CNC(C)=O)C(=O)CN)=C(C)Cl
InChIInChI=1S/C18H32ClN3O3/c1-6-8-16(14(2)19)25-10-7-9-22(17(24)11-20)13-18(4,5)12-21-15(3)23/h6,8H,7,9-13,20H2,1-5H3,(H,21,23)
InChIKeyQSMRMGYYWOHPLY-UHFFFAOYSA-N
XLogP2.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide
CID 142391052
ethane;2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide
CID 153398530

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide?
The IUPAC name of N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide (CID 123986094) is N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide.
What is the SMILES notation for N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide?
The canonical SMILES for N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide is CC=CC(OCCCN(CC(C)(C)CNC(C)=O)C(=O)CN)=C(C)Cl.
What is the InChIKey of N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide?
The InChIKey is QSMRMGYYWOHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClN3O3/c1-6-8-16(14(2)19)25-10-7-9-22(17(24)11-20)13-18(4,5)12-21-15(3)23/h6,8H,7,9-13,20H2,1-5H3,(H,21,23).
What are the key properties of N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide?
N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide has a molecular weight of 373.93 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2,2-dimethylpropyl)-2-amino-N-[3-(2-chlorohexa-2,4-dien-3-yloxy)propyl]acetamide is sourced from PubChem (CID 123986094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).