N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide

C25H41N7O2 — CID 87440695

IUPACN-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(C)(C)/C(=N/C2C3CC4CC2CC(C(N)=O)(C4)C3)NC#N)CC1
InChIInChI=1S/C25H41N7O2/c1-23(2,3)30-22(34)31-6-8-32(9-7-31)24(4,5)21(28-15-26)29-19-17-10-16-11-18(19)14-25(12-16,13-17)20(27)33/h16-19H,6-14H2,1-5H3,(H2,27,33)(H,28,29)(H,30,34)
InChIKeyDTFHGJAWGCMKSA-UHFFFAOYSA-N
MW471.65 g/mol
LogP2.04
Rot. Bonds4

About N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide

N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide (PubChem CID 87440695) has the molecular formula C25H41N7O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide
PubChem CID87440695
Molecular FormulaC25H41N7O2
Molecular Weight471.65 g/mol
Exact Mass471.33
IUPAC NameN-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(C)(C)/C(=N/C2C3CC4CC2CC(C(N)=O)(C4)C3)NC#N)CC1
InChIInChI=1S/C25H41N7O2/c1-23(2,3)30-22(34)31-6-8-32(9-7-31)24(4,5)21(28-15-26)29-19-17-10-16-11-18(19)14-25(12-16,13-17)20(27)33/h16-19H,6-14H2,1-5H3,(H2,27,33)(H,28,29)(H,30,34)
InChIKeyDTFHGJAWGCMKSA-UHFFFAOYSA-N
XLogP2.04
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide (CID 87440695) is N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(C(C)(C)/C(=N/C2C3CC4CC2CC(C(N)=O)(C4)C3)NC#N)CC1.
What is the InChIKey of N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide?
The InChIKey is DTFHGJAWGCMKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O2/c1-23(2,3)30-22(34)31-6-8-32(9-7-31)24(4,5)21(28-15-26)29-19-17-10-16-11-18(19)14-25(12-16,13-17)20(27)33/h16-19H,6-14H2,1-5H3,(H2,27,33)(H,28,29)(H,30,34).
What are the key properties of N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide?
N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 87440695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).