N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide

C20H29N5O2 — CID 126433835

IUPACN-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C20H29N5O2/c1-15(26)21-7-8-22-19(27)23-18-16-11-24-9-10-25(12-16)14-20(18,13-24)17-5-3-2-4-6-17/h2-6,16,18H,7-14H2,1H3,(H,21,26)(H2,22,23,27)/t16?,18-,20?/m0/s1
InChIKeyRISFDWCIYUGNQE-IPCDKGFNSA-N
MW371.49 g/mol
LogP-0.01
Rot. Bonds5

About N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide

N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide (PubChem CID 126433835) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
PubChem CID126433835
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C20H29N5O2/c1-15(26)21-7-8-22-19(27)23-18-16-11-24-9-10-25(12-16)14-20(18,13-24)17-5-3-2-4-6-17/h2-6,16,18H,7-14H2,1H3,(H,21,26)(H2,22,23,27)/t16?,18-,20?/m0/s1
InChIKeyRISFDWCIYUGNQE-IPCDKGFNSA-N
XLogP-0.01
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
CID 119063362
3-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131912111
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
CID 91835034
3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131936378
4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
CID 131912899
1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
CID 131951396
4-chloro-1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-5-carboxamide
CID 131940808
2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
CID 131939239

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide (CID 126433835) is N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide?
The InChIKey is RISFDWCIYUGNQE-IPCDKGFNSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15(26)21-7-8-22-19(27)23-18-16-11-24-9-10-25(12-16)14-20(18,13-24)17-5-3-2-4-6-17/h2-6,16,18H,7-14H2,1H3,(H,21,26)(H2,22,23,27)/t16?,18-,20?/m0/s1.
What are the key properties of N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide?
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide has a molecular weight of 371.49 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide is sourced from PubChem (CID 126433835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).