N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C23H52N5O7P3 — CID 23238282

IUPACN-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCCOP(C)(=O)CN1CCN(CC(=O)NC)CCN(CP(C)(=O)OCC)CCN(CP(C)(=O)OCC)CC1
InChIInChI=1S/C23H52N5O7P3/c1-8-33-36(5,30)20-26-13-11-25(19-23(29)24-4)12-14-27(21-37(6,31)34-9-2)16-18-28(17-15-26)22-38(7,32)35-10-3/h8-22H2,1-7H3,(H,24,29)
InChIKeyDRCBUDFZMFQKKK-UHFFFAOYSA-N
MW603.62 g/mol
LogP2.66
Rot. Bonds14

About N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 23238282) has the molecular formula C23H52N5O7P3 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID23238282
Molecular FormulaC23H52N5O7P3
Molecular Weight603.62 g/mol
Exact Mass603.31
IUPAC NameN-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCCOP(C)(=O)CN1CCN(CC(=O)NC)CCN(CP(C)(=O)OCC)CCN(CP(C)(=O)OCC)CC1
InChIInChI=1S/C23H52N5O7P3/c1-8-33-36(5,30)20-26-13-11-25(19-23(29)24-4)12-14-27(21-37(6,31)34-9-2)16-18-28(17-15-26)22-38(7,32)35-10-3/h8-22H2,1-7H3,(H,24,29)
InChIKeyDRCBUDFZMFQKKK-UHFFFAOYSA-N
XLogP2.66
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl methanesulfonate
CID 58776126
N-methyl-2-[7-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 10615193
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934
ethane;N-methyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 170709333
2,2,2-trifluoroethyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 65173779
ethane;N-methyl-2-morpholin-4-ylacetamide
CID 143296562
ethyl 4-(2-hydrazinyl-2-oxoethyl)piperazine-1-carboxylate
CID 107877747
N-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 60641709
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 63309954
2-[4-(1-cyanopropyl)piperazin-1-yl]-N-methylacetamide
CID 63339132

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 23238282) is N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CCOP(C)(=O)CN1CCN(CC(=O)NC)CCN(CP(C)(=O)OCC)CCN(CP(C)(=O)OCC)CC1.
What is the InChIKey of N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is DRCBUDFZMFQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H52N5O7P3/c1-8-33-36(5,30)20-26-13-11-25(19-23(29)24-4)12-14-27(21-37(6,31)34-9-2)16-18-28(17-15-26)22-38(7,32)35-10-3/h8-22H2,1-7H3,(H,24,29).
What are the key properties of N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 603.62 g/mol, XLogP of 2.66, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4,7,10-tris[[ethoxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 23238282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).