N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide

C22H40N6O — CID 70834106

IUPACN-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C22H40N6O/c1-20(29)27-14-13-26-18-21-4-6-22(7-5-21)19-28-16-3-10-24-12-11-23-8-2-9-25-15-17-28/h4-7,23-26H,2-3,8-19H2,1H3,(H,27,29)
InChIKeyQJCRJVGKGHSULY-UHFFFAOYSA-N
MW404.60 g/mol
LogP0.28
Rot. Bonds7

About N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide

N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide (PubChem CID 70834106) has the molecular formula C22H40N6O and a molecular weight of 404.60 g/mol. Its IUPAC name is N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
PubChem CID70834106
Molecular FormulaC22H40N6O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC NameN-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C22H40N6O/c1-20(29)27-14-13-26-18-21-4-6-22(7-5-21)19-28-16-3-10-24-12-11-23-8-2-9-25-15-17-28/h4-7,23-26H,2-3,8-19H2,1H3,(H,27,29)
InChIKeyQJCRJVGKGHSULY-UHFFFAOYSA-N
XLogP0.28
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine
CID 22619207
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]acetamide
CID 142872622
N-[2-(1,4-diazepan-1-yl)ethyl]acetamide
CID 43162540
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
CID 46180178
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10483110
nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
CID 71676773

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide (CID 70834106) is N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc(CN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide?
The InChIKey is QJCRJVGKGHSULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O/c1-20(29)27-14-13-26-18-21-4-6-22(7-5-21)19-28-16-3-10-24-12-11-23-8-2-9-25-15-17-28/h4-7,23-26H,2-3,8-19H2,1H3,(H,27,29).
What are the key properties of N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide?
N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide has a molecular weight of 404.60 g/mol, XLogP of 0.28, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 70834106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).