N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide

C21H37N5O4 — CID 19887793

IUPACN-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide
SMILESO=C(NCC(O)CO)C(COCc1ccccc1)N1CCNCCNCCNCC1
InChIInChI=1S/C21H37N5O4/c27-15-19(28)14-25-21(29)20(17-30-16-18-4-2-1-3-5-18)26-12-10-23-8-6-22-7-9-24-11-13-26/h1-5,19-20,22-24,27-28H,6-17H2,(H,25,29)
InChIKeyLUVVAEUHSBOXSC-UHFFFAOYSA-N
MW423.56 g/mol
LogP-1.87
Rot. Bonds9

About N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide

N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide (PubChem CID 19887793) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide
PubChem CID19887793
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC NameN-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide
SMILESO=C(NCC(O)CO)C(COCc1ccccc1)N1CCNCCNCCNCC1
InChIInChI=1S/C21H37N5O4/c27-15-19(28)14-25-21(29)20(17-30-16-18-4-2-1-3-5-18)26-12-10-23-8-6-22-7-9-24-11-13-26/h1-5,19-20,22-24,27-28H,6-17H2,(H,25,29)
InChIKeyLUVVAEUHSBOXSC-UHFFFAOYSA-N
XLogP-1.87
TPSA118.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54046893
2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19710509
N-(2,3-dihydroxypropyl)-2-phenylmethoxyacetamide
CID 66177316
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate
CID 158256817
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
CID 172760983
CID 172760983
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
CID 17471466
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide (CID 19887793) is N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide is O=C(NCC(O)CO)C(COCc1ccccc1)N1CCNCCNCCNCC1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide?
The InChIKey is LUVVAEUHSBOXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4/c27-15-19(28)14-25-21(29)20(17-30-16-18-4-2-1-3-5-18)26-12-10-23-8-6-22-7-9-24-11-13-26/h1-5,19-20,22-24,27-28H,6-17H2,(H,25,29).
What are the key properties of N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide?
N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide has a molecular weight of 423.56 g/mol, XLogP of -1.87, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide is sourced from PubChem (CID 19887793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).