1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one

C14H33N7O — CID 118144889

IUPAC1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one
SMILESCC(=O)CNC1CNCCNCC(N)(CN)CNCCNC1
InChIInChI=1S/C14H33N7O/c1-12(22)6-21-13-7-17-2-4-19-10-14(16,9-15)11-20-5-3-18-8-13/h13,17-21H,2-11,15-16H2,1H3
InChIKeyZRYDKDWOCDCMAE-UHFFFAOYSA-N
MW315.47 g/mol
LogP-3.44
Rot. Bonds4

About 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one

1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one (PubChem CID 118144889) has the molecular formula C14H33N7O and a molecular weight of 315.47 g/mol. Its IUPAC name is 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one
PubChem CID118144889
Molecular FormulaC14H33N7O
Molecular Weight315.47 g/mol
Exact Mass315.27
IUPAC Name1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one
SMILESCC(=O)CNC1CNCCNCC(N)(CN)CNCCNC1
InChIInChI=1S/C14H33N7O/c1-12(22)6-21-13-7-17-2-4-19-10-14(16,9-15)11-20-5-3-18-8-13/h13,17-21H,2-11,15-16H2,1H3
InChIKeyZRYDKDWOCDCMAE-UHFFFAOYSA-N
XLogP-3.44
TPSA129.26 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.47
LogP ≤ 5-3.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one?
The IUPAC name of 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one (CID 118144889) is 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one?
The canonical SMILES for 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one is CC(=O)CNC1CNCCNCC(N)(CN)CNCCNC1.
What is the InChIKey of 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one?
The InChIKey is ZRYDKDWOCDCMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33N7O/c1-12(22)6-21-13-7-17-2-4-19-10-14(16,9-15)11-20-5-3-18-8-13/h13,17-21H,2-11,15-16H2,1H3.
What are the key properties of 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one?
1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one has a molecular weight of 315.47 g/mol, XLogP of -3.44, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[13-amino-13-(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]propan-2-one is sourced from PubChem (CID 118144889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).