2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C19H40N6O2 — CID 163879018

IUPAC2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCCN1CCN(CNC=O)CCN(CC(C)(C)C)CCN(CC(N)=O)CC1
InChIInChI=1S/C19H40N6O2/c1-5-22-6-8-23(14-18(20)27)9-10-24(15-19(2,3)4)11-13-25(12-7-22)16-21-17-26/h17H,5-16H2,1-4H3,(H2,20,27)(H,21,26)
InChIKeyDZMXDAVLPHJJHR-UHFFFAOYSA-N
MW384.57 g/mol
LogP-0.54
Rot. Bonds7

About 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 163879018) has the molecular formula C19H40N6O2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID163879018
Molecular FormulaC19H40N6O2
Molecular Weight384.57 g/mol
Exact Mass384.32
IUPAC Name2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCCN1CCN(CNC=O)CCN(CC(C)(C)C)CCN(CC(N)=O)CC1
InChIInChI=1S/C19H40N6O2/c1-5-22-6-8-23(14-18(20)27)9-10-24(15-19(2,3)4)11-13-25(12-7-22)16-21-17-26/h17H,5-16H2,1-4H3,(H2,20,27)(H,21,26)
InChIKeyDZMXDAVLPHJJHR-UHFFFAOYSA-N
XLogP-0.54
TPSA85.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,3-dimethyl-2-oxobutyl)-7,10-bis(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 155791812
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]acetamide
CID 164740078
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
2-(4-ethylpiperazin-1-yl)-N'-hydroxyethanimidamide
CID 74312988
2-(azetidin-1-yl)acetamide
CID 18923030
ethane;1-ethylpyrrolidine;2-formamidoacetic acid
CID 162750757
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224329
2-[4-[2-[formyl(methyl)amino]ethyl]piperazin-1-yl]acetamide
CID 160796876
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 163879018) is 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CCN1CCN(CNC=O)CCN(CC(C)(C)C)CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is DZMXDAVLPHJJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N6O2/c1-5-22-6-8-23(14-18(20)27)9-10-24(15-19(2,3)4)11-13-25(12-7-22)16-21-17-26/h17H,5-16H2,1-4H3,(H2,20,27)(H,21,26).
What are the key properties of 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 384.57 g/mol, XLogP of -0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)-10-ethyl-7-(formamidomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 163879018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).