N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide

C17H29N5O — CID 102420042

IUPACN-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNCCNCCNCC1)c1ccccc1
InChIInChI=1S/C17H29N5O/c1-15(16-5-3-2-4-6-16)21-17(23)22-13-11-19-9-7-18-8-10-20-12-14-22/h2-6,15,18-20H,7-14H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyACHBNXGHKPFQOY-HNNXBMFYSA-N
MW319.45 g/mol
LogP0.54
Rot. Bonds2

About N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide

N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide (PubChem CID 102420042) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide
PubChem CID102420042
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNCCNCCNCC1)c1ccccc1
InChIInChI=1S/C17H29N5O/c1-15(16-5-3-2-4-6-16)21-17(23)22-13-11-19-9-7-18-8-10-20-12-14-22/h2-6,15,18-20H,7-14H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyACHBNXGHKPFQOY-HNNXBMFYSA-N
XLogP0.54
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)piperazine-1-carboxamide
CID 22011928
N-[(1S)-1-phenylethyl]imidazolidine-1-carboxamide
CID 70513646
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 11285246
2-phenyl-1-piperazin-1-ylpropan-1-one
CID 52983882
N-(1-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108988776
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
4-(2-morpholin-4-ylethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113105903
N-(1-phenylethyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103532
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide (CID 102420042) is N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide is C[C@H](NC(=O)N1CCNCCNCCNCC1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide?
The InChIKey is ACHBNXGHKPFQOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-15(16-5-3-2-4-6-16)21-17(23)22-13-11-19-9-7-18-8-10-20-12-14-22/h2-6,15,18-20H,7-14H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide?
N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide is sourced from PubChem (CID 102420042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).