tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate

C16H29N7O4 — CID 172612180

IUPACtert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)N1CCN(C(=O)CCCCCN=[N+]=[N-])CC1
InChIInChI=1S/C16H29N7O4/c1-16(2,3)27-15(26)20-19-14(25)23-11-9-22(10-12-23)13(24)7-5-4-6-8-18-21-17/h4-12H2,1-3H3,(H,19,25)(H,20,26)
InChIKeyXZUQJWMJDZWMQA-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate

tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate (PubChem CID 172612180) has the molecular formula C16H29N7O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate
PubChem CID172612180
Molecular FormulaC16H29N7O4
Molecular Weight383.45 g/mol
Exact Mass383.23
IUPAC Nametert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)N1CCN(C(=O)CCCCCN=[N+]=[N-])CC1
InChIInChI=1S/C16H29N7O4/c1-16(2,3)27-15(26)20-19-14(25)23-11-9-22(10-12-23)13(24)7-5-4-6-8-18-21-17/h4-12H2,1-3H3,(H,19,25)(H,20,26)
InChIKeyXZUQJWMJDZWMQA-UHFFFAOYSA-N
XLogP2.15
TPSA139.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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7-azido-N-[(2-methylpropan-2-yl)oxy]heptanamide
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tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
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16-azidohexadecan-2-one
CID 56624829
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146174292
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
CID 50986503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate (CID 172612180) is tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)N1CCN(C(=O)CCCCCN=[N+]=[N-])CC1.
What is the InChIKey of tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate?
The InChIKey is XZUQJWMJDZWMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O4/c1-16(2,3)27-15(26)20-19-14(25)23-11-9-22(10-12-23)13(24)7-5-4-6-8-18-21-17/h4-12H2,1-3H3,(H,19,25)(H,20,26).
What are the key properties of tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate?
tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate has a molecular weight of 383.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate is sourced from PubChem (CID 172612180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).