amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane

C25H49N3O4 — CID 172570693

IUPACamino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane
SMILESC=CC(C)C.CCC.CCOC(=O)NC1CCC(CC2CCC(N(N)C(=O)O)CC2)CC1
InChIInChI=1S/C17H31N3O4.C5H10.C3H8/c1-2-24-16(21)19-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)20(18)17(22)23;1-4-5(2)3;1-3-2/h12-15H,2-11,18H2,1H3,(H,19,21)(H,22,23);4-5H,1H2,2-3H3;3H2,1-2H3
InChIKeyMYJIQRUIRCDMES-UHFFFAOYSA-N
MW455.68 g/mol
LogP6.34
Rot. Bonds6

About amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane

amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane (PubChem CID 172570693) has the molecular formula C25H49N3O4 and a molecular weight of 455.68 g/mol. Its IUPAC name is amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane.

Molecular Properties

Compound Nameamino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane
PubChem CID172570693
Molecular FormulaC25H49N3O4
Molecular Weight455.68 g/mol
Exact Mass455.37
IUPAC Nameamino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane
SMILESC=CC(C)C.CCC.CCOC(=O)NC1CCC(CC2CCC(N(N)C(=O)O)CC2)CC1
InChIInChI=1S/C17H31N3O4.C5H10.C3H8/c1-2-24-16(21)19-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)20(18)17(22)23;1-4-5(2)3;1-3-2/h12-15H,2-11,18H2,1H3,(H,19,21)(H,22,23);4-5H,1H2,2-3H3;3H2,1-2H3
InChIKeyMYJIQRUIRCDMES-UHFFFAOYSA-N
XLogP6.34
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(4-propylcyclohexyl)carbamate
CID 61381222
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
CID 91098128
ethyl N-(4-butylcyclohexyl)carbamate
CID 145473547
[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate
CID 89212123
1-hydroxypropan-2-yl N-[4-[[4-(1-hydroxypropan-2-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 139648367
2-[3-(cyclopropylmethyl)-5-(ethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 112544134
4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
CID 154976396
ethyl N-[4-(2-prop-2-enoxyethoxy)cyclohexyl]carbamate
CID 155679811
ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 22273026
ethyl N-[5-(cyclopropylmethyl)-1-(3-methylcyclobutyl)piperidin-3-yl]carbamate
CID 112544027

Frequently Asked Questions

What is the IUPAC name of amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane?
The IUPAC name of amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane (CID 172570693) is amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane.
What is the SMILES notation for amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane?
The canonical SMILES for amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane is C=CC(C)C.CCC.CCOC(=O)NC1CCC(CC2CCC(N(N)C(=O)O)CC2)CC1.
What is the InChIKey of amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane?
The InChIKey is MYJIQRUIRCDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4.C5H10.C3H8/c1-2-24-16(21)19-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)20(18)17(22)23;1-4-5(2)3;1-3-2/h12-15H,2-11,18H2,1H3,(H,19,21)(H,22,23);4-5H,1H2,2-3H3;3H2,1-2H3.
What are the key properties of amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane?
amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane has a molecular weight of 455.68 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamic acid;3-methylbut-1-ene;propane is sourced from PubChem (CID 172570693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).